N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide

C16H15N3O4S — CID 170407663

IUPACN-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2[nH]cc(C)c12
InChIInChI=1S/C16H15N3O4S/c1-10-7-8-12(16-15(10)11(2)9-17-16)18-24(22,23)14-6-4-3-5-13(14)19(20)21/h3-9,17-18H,1-2H3
InChIKeyIOADNAAQZCRVSG-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.49
Rot. Bonds4

About N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide

N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide (PubChem CID 170407663) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide
PubChem CID170407663
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2[nH]cc(C)c12
InChIInChI=1S/C16H15N3O4S/c1-10-7-8-12(16-15(10)11(2)9-17-16)18-24(22,23)14-6-4-3-5-13(14)19(20)21/h3-9,17-18H,1-2H3
InChIKeyIOADNAAQZCRVSG-UHFFFAOYSA-N
XLogP3.49
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
N-[2-(methanesulfonamido)phenyl]-2-nitrobenzenesulfonamide
CID 39837774
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
N-(6-bromo-2-methyl-3-pyridinyl)-2-nitrobenzenesulfonamide
CID 103907930
N-(3-amino-2-methylphenyl)-2-nitrobenzenesulfonamide
CID 43605074
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-(4-fluoro-2-iodophenyl)-2-nitrobenzenesulfonamide
CID 79758552
2-fluoro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 60640802
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide
CID 147300883
N-(2-formylphenyl)-2-nitrobenzenesulfonamide
CID 86621161
N-naphthalen-1-yl-2-nitrobenzenesulfonamide
CID 681787

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide (CID 170407663) is N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2[nH]cc(C)c12.
What is the InChIKey of N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide?
The InChIKey is IOADNAAQZCRVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-10-7-8-12(16-15(10)11(2)9-17-16)18-24(22,23)14-6-4-3-5-13(14)19(20)21/h3-9,17-18H,1-2H3.
What are the key properties of N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide?
N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide has a molecular weight of 345.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 170407663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).