4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide

C16H23N3O4S — CID 25343713

IUPAC4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(N3CCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23N3O4S/c1-12-3-5-13(6-4-12)17-24(22,23)14-7-8-15(18-9-2-10-18)16(11-14)19(20)21/h7-8,11-13,17H,2-6,9-10H2,1H3
InChIKeyYUEYQUTZEPIPIW-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.66
Rot. Bonds5

About 4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide

4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide (PubChem CID 25343713) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
PubChem CID25343713
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(N3CCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23N3O4S/c1-12-3-5-13(6-4-12)17-24(22,23)14-7-8-15(18-9-2-10-18)16(11-14)19(20)21/h7-8,11-13,17H,2-6,9-10H2,1H3
InChIKeyYUEYQUTZEPIPIW-UHFFFAOYSA-N
XLogP2.66
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.66
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-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-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

N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide
CID 56539534
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 40588368
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207
N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46677915
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide
CID 40588367
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
CID 9311501
N-[1-(2-nitrophenyl)piperidin-4-yl]benzenesulfonamide
CID 26031512

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide (CID 25343713) is 4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide is CC1CCC(NS(=O)(=O)c2ccc(N3CCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The InChIKey is YUEYQUTZEPIPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-12-3-5-13(6-4-12)17-24(22,23)14-7-8-15(18-9-2-10-18)16(11-14)19(20)21/h7-8,11-13,17H,2-6,9-10H2,1H3.
What are the key properties of 4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide has a molecular weight of 353.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 25343713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).