5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide

C13H17BrN2O4S — CID 61223531

IUPAC5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide
SMILESCC1(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C13H17BrN2O4S/c1-13(7-3-2-4-8-13)15-21(19,20)12-9-10(14)5-6-11(12)16(17)18/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyOVVDCWIREXDAOY-UHFFFAOYSA-N
MW377.26 g/mol
LogP3.36
Rot. Bonds4

About 5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide

5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide (PubChem CID 61223531) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide
PubChem CID61223531
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide
SMILESCC1(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C13H17BrN2O4S/c1-13(7-3-2-4-8-13)15-21(19,20)12-9-10(14)5-6-11(12)16(17)18/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyOVVDCWIREXDAOY-UHFFFAOYSA-N
XLogP3.36
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
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'}

Analyze 5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dibromo-N-(1-methylcyclopropyl)benzenesulfonamide
CID 115634630
4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
CID 55193171
4-(4-bromophenyl)-N-(1-methylcyclopentyl)benzenesulfonamide
CID 90946350
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-nitrobenzenesulfonamide
CID 115454534
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 61016849
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 61016024
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 61016123
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
2-chloro-N-(1-methylcyclopropyl)-5-nitrobenzenesulfonamide
CID 113485393

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide (CID 61223531) is 5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide is CC1(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])CCCCC1.
What is the InChIKey of 5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide?
The InChIKey is OVVDCWIREXDAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-13(7-3-2-4-8-13)15-21(19,20)12-9-10(14)5-6-11(12)16(17)18/h5-6,9,15H,2-4,7-8H2,1H3.
What are the key properties of 5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide?
5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide has a molecular weight of 377.26 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 61223531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).