4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline

C19H29N3O4S — CID 16959579

IUPAC4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline
SMILESCC1CCCCC1Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H29N3O4S/c1-15-8-4-5-9-17(15)20-18-11-10-16(14-19(18)22(23)24)27(25,26)21-12-6-2-3-7-13-21/h10-11,14-15,17,20H,2-9,12-13H2,1H3
InChIKeyVFPIBQPEAABVAK-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.15
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline

4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline (PubChem CID 16959579) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline
PubChem CID16959579
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline
SMILESCC1CCCCC1Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H29N3O4S/c1-15-8-4-5-9-17(15)20-18-11-10-16(14-19(18)22(23)24)27(25,26)21-12-6-2-3-7-13-21/h10-11,14-15,17,20H,2-9,12-13H2,1H3
InChIKeyVFPIBQPEAABVAK-UHFFFAOYSA-N
XLogP4.15
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
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'}

Analyze 4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline 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

4-(2-nitro-4-piperidin-1-ylsulfonylanilino)cyclohexan-1-ol
CID 9282828
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 41213852
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline (CID 16959579) is 4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline is CC1CCCCC1Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline?
The InChIKey is VFPIBQPEAABVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-15-8-4-5-9-17(15)20-18-11-10-16(14-19(18)22(23)24)27(25,26)21-12-6-2-3-7-13-21/h10-11,14-15,17,20H,2-9,12-13H2,1H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline?
4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline has a molecular weight of 395.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline is sourced from PubChem (CID 16959579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).