2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline

C12H15ClN2O4S — CID 65043875

IUPAC2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
SMILESCS(=O)(=O)C1CCCC1Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O4S/c1-20(18,19)12-4-2-3-11(12)14-10-6-5-8(15(16)17)7-9(10)13/h5-7,11-12,14H,2-4H2,1H3
InChIKeySGEODTXMBDGDSB-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.63
Rot. Bonds4

About 2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline

2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline (PubChem CID 65043875) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
PubChem CID65043875
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
SMILESCS(=O)(=O)C1CCCC1Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O4S/c1-20(18,19)12-4-2-3-11(12)14-10-6-5-8(15(16)17)7-9(10)13/h5-7,11-12,14H,2-4H2,1H3
InChIKeySGEODTXMBDGDSB-UHFFFAOYSA-N
XLogP2.63
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.63
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 2-chloro-N-(2-methylsulfonylcyclopentyl)-4-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

2-methoxy-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
CID 65044035
2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65043888
2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline
CID 65044044
N-(2-chloro-4-nitrophenyl)-2-methyloxolan-3-amine
CID 82727218
4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline
CID 65044475
2,4-difluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65044186
2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65043985
2-chloro-N-(4-methylcyclohexyl)-4-nitroaniline
CID 43081290
N-(2-chloro-4-nitrophenyl)piperidin-4-amine
CID 43345822
6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine
CID 65044607
2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline
CID 79828883
2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826236

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline?
The IUPAC name of 2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline (CID 65043875) is 2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline?
The canonical SMILES for 2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline is CS(=O)(=O)C1CCCC1Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline?
The InChIKey is SGEODTXMBDGDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-20(18,19)12-4-2-3-11(12)14-10-6-5-8(15(16)17)7-9(10)13/h5-7,11-12,14H,2-4H2,1H3.
What are the key properties of 2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline?
2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline has a molecular weight of 318.78 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline is sourced from PubChem (CID 65043875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).