N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide

C16H12N4O4S — CID 147300883

IUPACN-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2[nH]cc(C#N)c12
InChIInChI=1S/C16H12N4O4S/c1-10-5-6-14(16-15(10)11(8-17)9-18-16)19-25(23,24)13-4-2-3-12(7-13)20(21)22/h2-7,9,18-19H,1H3
InChIKeyCWBFAFKGAPWKPA-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.06
Rot. Bonds4

About N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide

N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide (PubChem CID 147300883) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide
PubChem CID147300883
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC NameN-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2[nH]cc(C#N)c12
InChIInChI=1S/C16H12N4O4S/c1-10-5-6-14(16-15(10)11(8-17)9-18-16)19-25(23,24)13-4-2-3-12(7-13)20(21)22/h2-7,9,18-19H,1H3
InChIKeyCWBFAFKGAPWKPA-UHFFFAOYSA-N
XLogP3.06
TPSA128.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate
CID 155116653
propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate
CID 166148415
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-morpholin-4-ylbenzenesulfonamide
CID 177228503
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
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660
1-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamic acid
CID 170332020
4-(azidomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide
CID 126455838
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-methyl-1,2-thiazole-5-sulfonamide
CID 171055436
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
CID 164863806
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]benzamide
CID 166430282

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide (CID 147300883) is N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2[nH]cc(C#N)c12.
What is the InChIKey of N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide?
The InChIKey is CWBFAFKGAPWKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c1-10-5-6-14(16-15(10)11(8-17)9-18-16)19-25(23,24)13-4-2-3-12(7-13)20(21)22/h2-7,9,18-19H,1H3.
What are the key properties of N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide?
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide has a molecular weight of 356.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 147300883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).