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

C16H12N4O4S — CID 139210919

IUPACN-(3-cyano-4-methyl-1H-indol-7-yl)-4-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C16H12N4O4S/c1-10-2-7-14(16-15(10)11(8-17)9-18-16)19-25(23,24)13-5-3-12(4-6-13)20(21)22/h2-7,9,18-19H,1H3
InChIKeyKYQUHROUICQGGH-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.06
Rot. Bonds4

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

N-(3-cyano-4-methyl-1H-indol-7-yl)-4-nitrobenzenesulfonamide (PubChem CID 139210919) 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)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyano-4-methyl-1H-indol-7-yl)-4-nitrobenzenesulfonamide
PubChem CID139210919
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC NameN-(3-cyano-4-methyl-1H-indol-7-yl)-4-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C16H12N4O4S/c1-10-2-7-14(16-15(10)11(8-17)9-18-16)19-25(23,24)13-5-3-12(4-6-13)20(21)22/h2-7,9,18-19H,1H3
InChIKeyKYQUHROUICQGGH-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

E 7820
CID 196970
N-(3-cyano-1H-indol-7-yl)-5-methylpyridine-3-sulfonamide
CID 11312975
4-[6-Nitro-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-indole-1-sulfonyl]-phenylamine
CID 44388953
4-[5-Nitro-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-indole-1-sulfonyl]-phenylamine
CID 44388987
4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
CID 126455840
N-methyl-N-(3-methylphenyl)-5-nitro-1H-indole-3-sulfonamide
CID 24791929
N-(3-cyano-1H-indol-7-yl)pyridine-3-sulfonamide
CID 44306638
N''-[(1Z)-1-indol-3-ylideneethyl]-4-nitrobenzenesulfonohydrazide
CID 135735438
N-(1H-indol-7-yl)-4-methylbenzenesulfonamide
CID 10636955
N-1H-indol-7-yl-4-nitrobenzenesulfonamide
CID 10829271
N-ethyl-5-nitro-N-phenyl-1H-indole-3-sulfonamide
CID 24792807
N-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-sulfonamide
CID 24793671

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methyl-1H-indol-7-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-cyano-4-methyl-1H-indol-7-yl)-4-nitrobenzenesulfonamide (CID 139210919) is N-(3-cyano-4-methyl-1H-indol-7-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-cyano-4-methyl-1H-indol-7-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-cyano-4-methyl-1H-indol-7-yl)-4-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2[nH]cc(C#N)c12.
What is the InChIKey of N-(3-cyano-4-methyl-1H-indol-7-yl)-4-nitrobenzenesulfonamide?
The InChIKey is KYQUHROUICQGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c1-10-2-7-14(16-15(10)11(8-17)9-18-16)19-25(23,24)13-5-3-12(4-6-13)20(21)22/h2-7,9,18-19H,1H3.
What are the key properties of N-(3-cyano-4-methyl-1H-indol-7-yl)-4-nitrobenzenesulfonamide?
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-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)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 139210919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).