3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline

C11H16ClNO4S2 — CID 81182563

IUPAC3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline
SMILESCCS(=O)(=O)CCCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClNO4S2/c1-2-18(14,15)6-3-7-19(16,17)11-5-4-9(13)8-10(11)12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyKZTNBDKZKNGZFP-UHFFFAOYSA-N
MW325.84 g/mol
LogP1.52
Rot. Bonds6

About 3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline

3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline (PubChem CID 81182563) has the molecular formula C11H16ClNO4S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline
PubChem CID81182563
Molecular FormulaC11H16ClNO4S2
Molecular Weight325.84 g/mol
Exact Mass325.02
IUPAC Name3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline
SMILESCCS(=O)(=O)CCCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClNO4S2/c1-2-18(14,15)6-3-7-19(16,17)11-5-4-9(13)8-10(11)12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyKZTNBDKZKNGZFP-UHFFFAOYSA-N
XLogP1.52
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(3-ethylsulfonylpropylsulfonyl)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

5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile
CID 81181470
3-chloro-4-(2-propoxyethylsulfonyl)aniline
CID 106460007
4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81181647
3-chloro-4-(2-pyrrolidin-1-ylethylsulfonyl)aniline
CID 107914389
3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline
CID 81182642
3-chloro-4-pentan-3-ylsulfonylaniline
CID 81181473
4-chloro-3-(3-ethoxypropylsulfonyl)aniline
CID 81200920
4-amino-2-chlorobenzenesulfonamide
CID 12533522
3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline
CID 103020353
4-amino-N-butyl-2-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111272
3-(4-amino-2-chlorophenyl)sulfonyl-2-methylpropanamide
CID 81181815
3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline
CID 81182142

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline?
The IUPAC name of 3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline (CID 81182563) is 3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline.
What is the SMILES notation for 3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline?
The canonical SMILES for 3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline is CCS(=O)(=O)CCCS(=O)(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline?
The InChIKey is KZTNBDKZKNGZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO4S2/c1-2-18(14,15)6-3-7-19(16,17)11-5-4-9(13)8-10(11)12/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline?
3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline has a molecular weight of 325.84 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline is sourced from PubChem (CID 81182563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).