3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide

C74H74N6O9S3 — CID 158844600

IUPAC3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide
SMILESCC(C)(C)NC(=O)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1.CNC(=O)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1.O=C(NCCCc1ccccc1)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H28N2O3S.C24H26N2O3S.C21H20N2O3S/c32-29(30-21-11-16-24-12-4-1-5-13-24)26-17-10-18-27(22-26)31(23-25-14-6-2-7-15-25)35(33,34)28-19-8-3-9-20-28;1-24(2,3)25-23(27)20-13-10-14-21(17-20)26(18-19-11-6-4-7-12-19)30(28,29)22-15-8-5-9-16-22;1-22-21(24)18-11-8-12-19(15-18)23(16-17-9-4-2-5-10-17)27(25,26)20-13-6-3-7-14-20/h1-10,12-15,17-20,22H,11,16,21,23H2,(H,30,32);4-17H,18H2,1-3H3,(H,25,27);2-15H,16H2,1H3,(H,22,24)
InChIKeyIYQXGZYDQTTXFZ-UHFFFAOYSA-N
MW1287.64 g/mol
LogP13.50
Rot. Bonds22

About 3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide

3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide (PubChem CID 158844600) has the molecular formula C74H74N6O9S3 and a molecular weight of 1287.64 g/mol. Its IUPAC name is 3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide.

Molecular Properties

Compound Name3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide
PubChem CID158844600
Molecular FormulaC74H74N6O9S3
Molecular Weight1287.64 g/mol
Exact Mass1286.47
IUPAC Name3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide
SMILESCC(C)(C)NC(=O)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1.CNC(=O)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1.O=C(NCCCc1ccccc1)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H28N2O3S.C24H26N2O3S.C21H20N2O3S/c32-29(30-21-11-16-24-12-4-1-5-13-24)26-17-10-18-27(22-26)31(23-25-14-6-2-7-15-25)35(33,34)28-19-8-3-9-20-28;1-24(2,3)25-23(27)20-13-10-14-21(17-20)26(18-19-11-6-4-7-12-19)30(28,29)22-15-8-5-9-16-22;1-22-21(24)18-11-8-12-19(15-18)23(16-17-9-4-2-5-10-17)27(25,26)20-13-6-3-7-14-20/h1-10,12-15,17-20,22H,11,16,21,23H2,(H,30,32);4-17H,18H2,1-3H3,(H,25,27);2-15H,16H2,1H3,(H,22,24)
InChIKeyIYQXGZYDQTTXFZ-UHFFFAOYSA-N
XLogP13.50
TPSA199.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001287.64
LogP ≤ 513.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-tert-butyl-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 48846619
3-[benzyl(phenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 35810494
3-(dimethylamino)-N-(3-phenylpropyl)benzamide
CID 25335787
3-[benzenesulfonyl(benzyl)amino]-N-(1-hydroxybutan-2-yl)benzamide
CID 46182236
4-[[N-(benzenesulfonyl)anilino]methyl]-N-propylbenzamide
CID 4239264
3-[ethyl(phenyl)sulfamoyl]-N-[3-(2-phenylethoxy)propyl]benzamide
CID 55889436
3-[benzenesulfonyl(benzyl)amino]-N-(4-carbamoylphenyl)benzamide
CID 68619894
2-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide
CID 1129961
3-[benzyl(phenyl)sulfamoyl]-N-methoxybenzamide
CID 33098006
N-tert-butyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4963740
3-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 12064193
4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide
CID 1100953

Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide?
The IUPAC name of 3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide (CID 158844600) is 3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide.
What is the SMILES notation for 3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide?
The canonical SMILES for 3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide is CC(C)(C)NC(=O)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1.CNC(=O)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1.O=C(NCCCc1ccccc1)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide?
The InChIKey is IYQXGZYDQTTXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S.C24H26N2O3S.C21H20N2O3S/c32-29(30-21-11-16-24-12-4-1-5-13-24)26-17-10-18-27(22-26)31(23-25-14-6-2-7-15-25)35(33,34)28-19-8-3-9-20-28;1-24(2,3)25-23(27)20-13-10-14-21(17-20)26(18-19-11-6-4-7-12-19)30(28,29)22-15-8-5-9-16-22;1-22-21(24)18-11-8-12-19(15-18)23(16-17-9-4-2-5-10-17)27(25,26)20-13-6-3-7-14-20/h1-10,12-15,17-20,22H,11,16,21,23H2,(H,30,32);4-17H,18H2,1-3H3,(H,25,27);2-15H,16H2,1H3,(H,22,24).
What are the key properties of 3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide?
3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide has a molecular weight of 1287.64 g/mol, XLogP of 13.50, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-methylbenzamide;3-[benzenesulfonyl(benzyl)amino]-N-(3-phenylpropyl)benzamide is sourced from PubChem (CID 158844600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).