3-chloro-2-(cyclopentylmethylsulfonyl)aniline

C12H16ClNO2S — CID 81185150

IUPAC3-chloro-2-(cyclopentylmethylsulfonyl)aniline
SMILESNc1cccc(Cl)c1S(=O)(=O)CC1CCCC1
InChIInChI=1S/C12H16ClNO2S/c13-10-6-3-7-11(14)12(10)17(15,16)8-9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8,14H2
InChIKeyHJWQSFSLLZYSHF-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.89
Rot. Bonds3

About 3-chloro-2-(cyclopentylmethylsulfonyl)aniline

3-chloro-2-(cyclopentylmethylsulfonyl)aniline (PubChem CID 81185150) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 3-chloro-2-(cyclopentylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(cyclopentylmethylsulfonyl)aniline
PubChem CID81185150
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name3-chloro-2-(cyclopentylmethylsulfonyl)aniline
SMILESNc1cccc(Cl)c1S(=O)(=O)CC1CCCC1
InChIInChI=1S/C12H16ClNO2S/c13-10-6-3-7-11(14)12(10)17(15,16)8-9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8,14H2
InChIKeyHJWQSFSLLZYSHF-UHFFFAOYSA-N
XLogP2.89
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(cyclopentylmethylsulfonyl)aniline?
The IUPAC name of 3-chloro-2-(cyclopentylmethylsulfonyl)aniline (CID 81185150) is 3-chloro-2-(cyclopentylmethylsulfonyl)aniline.
What is the SMILES notation for 3-chloro-2-(cyclopentylmethylsulfonyl)aniline?
The canonical SMILES for 3-chloro-2-(cyclopentylmethylsulfonyl)aniline is Nc1cccc(Cl)c1S(=O)(=O)CC1CCCC1.
What is the InChIKey of 3-chloro-2-(cyclopentylmethylsulfonyl)aniline?
The InChIKey is HJWQSFSLLZYSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-10-6-3-7-11(14)12(10)17(15,16)8-9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8,14H2.
What are the key properties of 3-chloro-2-(cyclopentylmethylsulfonyl)aniline?
3-chloro-2-(cyclopentylmethylsulfonyl)aniline has a molecular weight of 273.78 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(cyclopentylmethylsulfonyl)aniline is sourced from PubChem (CID 81185150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).