4-chloro-3-(2-cyclopentylethylsulfonyl)aniline

C13H18ClNO2S — CID 114192907

IUPAC4-chloro-3-(2-cyclopentylethylsulfonyl)aniline
SMILESNc1ccc(Cl)c(S(=O)(=O)CCC2CCCC2)c1
InChIInChI=1S/C13H18ClNO2S/c14-12-6-5-11(15)9-13(12)18(16,17)8-7-10-3-1-2-4-10/h5-6,9-10H,1-4,7-8,15H2
InChIKeyYTVIICIWHFBCSN-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.28
Rot. Bonds4

About 4-chloro-3-(2-cyclopentylethylsulfonyl)aniline

4-chloro-3-(2-cyclopentylethylsulfonyl)aniline (PubChem CID 114192907) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 4-chloro-3-(2-cyclopentylethylsulfonyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(2-cyclopentylethylsulfonyl)aniline
PubChem CID114192907
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name4-chloro-3-(2-cyclopentylethylsulfonyl)aniline
SMILESNc1ccc(Cl)c(S(=O)(=O)CCC2CCCC2)c1
InChIInChI=1S/C13H18ClNO2S/c14-12-6-5-11(15)9-13(12)18(16,17)8-7-10-3-1-2-4-10/h5-6,9-10H,1-4,7-8,15H2
InChIKeyYTVIICIWHFBCSN-UHFFFAOYSA-N
XLogP3.28
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-chloro-N-(3-cyclopentylpropyl)benzenesulfonamide
CID 106006680
5-amino-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 43370966
4-chloro-3-(3-ethoxypropylsulfonyl)aniline
CID 81200920
4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81201878
5-amino-2-chloro-N-(cyclopropylmethyl)benzenesulfonamide
CID 29031468
1-(5-amino-2-chlorophenyl)sulfonylpiperidin-4-amine
CID 164885281
5-amino-2-chloro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119339
5-amino-2-chloro-N-(4-ethylcyclohexyl)-N-methylbenzenesulfonamide
CID 61125255
4-chloro-3-(2-ethylbutylsulfonyl)aniline
CID 82935838
4-chloro-3-(thiophen-3-ylmethylsulfonyl)aniline
CID 81202226
5-amino-2-chlorobenzenesulfonyl fluoride
CID 54277891
4-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfonyl)aniline
CID 81202525

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-cyclopentylethylsulfonyl)aniline?
The IUPAC name of 4-chloro-3-(2-cyclopentylethylsulfonyl)aniline (CID 114192907) is 4-chloro-3-(2-cyclopentylethylsulfonyl)aniline.
What is the SMILES notation for 4-chloro-3-(2-cyclopentylethylsulfonyl)aniline?
The canonical SMILES for 4-chloro-3-(2-cyclopentylethylsulfonyl)aniline is Nc1ccc(Cl)c(S(=O)(=O)CCC2CCCC2)c1.
What is the InChIKey of 4-chloro-3-(2-cyclopentylethylsulfonyl)aniline?
The InChIKey is YTVIICIWHFBCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c14-12-6-5-11(15)9-13(12)18(16,17)8-7-10-3-1-2-4-10/h5-6,9-10H,1-4,7-8,15H2.
What are the key properties of 4-chloro-3-(2-cyclopentylethylsulfonyl)aniline?
4-chloro-3-(2-cyclopentylethylsulfonyl)aniline has a molecular weight of 287.81 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-cyclopentylethylsulfonyl)aniline is sourced from PubChem (CID 114192907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).