2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline

C9H12ClNO4S2 — CID 81202138

IUPAC2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline
SMILESCS(=O)(=O)CCS(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C9H12ClNO4S2/c1-16(12,13)4-5-17(14,15)7-2-3-9(11)8(10)6-7/h2-3,6H,4-5,11H2,1H3
InChIKeyXEBDKODUWYIACB-UHFFFAOYSA-N
MW297.79 g/mol
LogP0.74
Rot. Bonds4

About 2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline

2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline (PubChem CID 81202138) has the molecular formula C9H12ClNO4S2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline
PubChem CID81202138
Molecular FormulaC9H12ClNO4S2
Molecular Weight297.79 g/mol
Exact Mass296.99
IUPAC Name2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline
SMILESCS(=O)(=O)CCS(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C9H12ClNO4S2/c1-16(12,13)4-5-17(14,15)7-2-3-9(11)8(10)6-7/h2-3,6H,4-5,11H2,1H3
InChIKeyXEBDKODUWYIACB-UHFFFAOYSA-N
XLogP0.74
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline 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-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline
CID 114526935
3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile
CID 154164908
2-chloro-4-(2-phenylethylsulfonyl)aniline
CID 81201936
2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline
CID 81202461
2-(4-amino-3-chlorophenyl)sulfonyl-N,N-diethylacetamide
CID 81202146
2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81202555
2-chloro-4-(2-morpholin-4-ylethylsulfonyl)aniline
CID 81202042
2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200627
2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864660
4-[(4-amino-3-chlorophenyl)sulfonylmethyl]phenol
CID 81201929
2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82881981
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline?
The IUPAC name of 2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline (CID 81202138) is 2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline.
What is the SMILES notation for 2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline?
The canonical SMILES for 2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline is CS(=O)(=O)CCS(=O)(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline?
The InChIKey is XEBDKODUWYIACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO4S2/c1-16(12,13)4-5-17(14,15)7-2-3-9(11)8(10)6-7/h2-3,6H,4-5,11H2,1H3.
What are the key properties of 2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline?
2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline has a molecular weight of 297.79 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline is sourced from PubChem (CID 81202138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).