8O7
Summary
Name: | N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-sulfonami de |
Synonyms: | N-(2-aminoethyl)-4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-sulfon amide |
Formula: | C22 H24 N4 O3 S2 |
Formal charge: | 0 |
Formula weight: | 456.581 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-(2-aminoethyl)-4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-sulfonamide |
OpenEye OEToolkits | 2.0.6 | ~{N}-(2-azanylethyl)-4-[4-[(4-oxidanylidene-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]benzenesulfonamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(N)CNS(=O)(c1ccc(cc1)c2ccc(cc2)CSC4=NC=3CCCC=3C(N4)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C22H24N4O3S2/c23-12-13-24-31(28,29)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-30-22-25-20-3-1-2-19(20)21(27)26-22/h4-11,24H,1-3,12-14,23H2,(H,25,26,27) |
InChIKey | InChI | 1.03 | YDCCHZDGDMSTQT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NCCN[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2 |
SMILES | CACTVS | 3.385 | NCCN[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CSC2=NC3=C(CCC3)C(=O)N2)c4ccc(cc4)S(=O)(=O)NCCN |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CSC2=NC3=C(CCC3)C(=O)N2)c4ccc(cc4)S(=O)(=O)NCCN |