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Summary Geometry Related PDB entries

3SN

Summary

Name:	N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide
Formula:	C23 H28 F N3 O3 S
Formal charge:	0
Formula weight:	445.55 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide
OpenEye OEToolkits	1.9.2	N-cyclobutyl-N-[[4-(4-ethanoylpiperazin-1-yl)-2-fluoranyl-phenyl]methyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N4CCN(c1ccc(c(F)c1)CN(C2CCC2)S(=O)(=O)c3ccccc3)CC4)C
InChI	InChI	1.03	InChI=1S/C23H28FN3O3S/c1-18(28)25-12-14-26(15-13-25)21-11-10-19(23(24)16-21)17-27(20-6-5-7-20)31(29,30)22-8-3-2-4-9-22/h2-4,8-11,16,20H,5-7,12-15,17H2,1H3
InChIKey	InChI	1.03	PIGCNHMXDYACOO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)(=O)c4ccccc4)c(F)c2
SMILES	CACTVS	3.385	CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)(=O)c4ccccc4)c(F)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(=O)N1CCN(CC1)c2ccc(c(c2)F)CN(C3CCC3)S(=O)(=O)c4ccccc4
SMILES	OpenEye OEToolkits	1.9.2	CC(=O)N1CCN(CC1)c2ccc(c(c2)F)CN(C3CCC3)S(=O)(=O)c4ccccc4

222415

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