benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate

C26H23N5O5S — CID 166430256

IUPACbenzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)NC(=O)OCc3ccccc3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C26H23N5O5S/c1-17-8-13-22(24-23(17)20(14-27)15-28-24)30-37(34,35)21-11-9-19(10-12-21)25(32)31(2)29-26(33)36-16-18-6-4-3-5-7-18/h3-13,15,28,30H,16H2,1-2H3,(H,29,33)
InChIKeyOIOBSXOWCKNYPI-UHFFFAOYSA-N
MW517.57 g/mol
LogP4.06
Rot. Bonds6

About benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate

benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate (PubChem CID 166430256) has the molecular formula C26H23N5O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate
PubChem CID166430256
Molecular FormulaC26H23N5O5S
Molecular Weight517.57 g/mol
Exact Mass517.14
IUPAC Namebenzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)NC(=O)OCc3ccccc3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C26H23N5O5S/c1-17-8-13-22(24-23(17)20(14-27)15-28-24)30-37(34,35)21-11-9-19(10-12-21)25(32)31(2)29-26(33)36-16-18-6-4-3-5-7-18/h3-13,15,28,30H,16H2,1-2H3,(H,29,33)
InChIKeyOIOBSXOWCKNYPI-UHFFFAOYSA-N
XLogP4.06
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-methyl-1H-indol-7-yl)-4-phenoxybenzenesulfonamide
CID 155116684
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-[(Z)-1,2-diaminoethenyl]benzenesulfonamide
CID 174263047
1-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamic acid
CID 170332020
methyl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate
CID 155116653
4-(azidomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide
CID 126455838
2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid
CID 167828382
4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzamide
CID 167807391
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide
CID 147300883
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
CID 164863806
3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]benzamide
CID 166430282
N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-fluoro-2-hydroxyethyl)pyrazole-4-sulfonamide
CID 155708776
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide
CID 164863649

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate?
The IUPAC name of benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate (CID 166430256) is benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate.
What is the SMILES notation for benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate?
The canonical SMILES for benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)NC(=O)OCc3ccccc3)cc2)c2[nH]cc(C#N)c12.
What is the InChIKey of benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate?
The InChIKey is OIOBSXOWCKNYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5S/c1-17-8-13-22(24-23(17)20(14-27)15-28-24)30-37(34,35)21-11-9-19(10-12-21)25(32)31(2)29-26(33)36-16-18-6-4-3-5-7-18/h3-13,15,28,30H,16H2,1-2H3,(H,29,33).
What are the key properties of benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate?
benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate has a molecular weight of 517.57 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]-methylamino]carbamate is sourced from PubChem (CID 166430256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).