3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline

C13H18ClNO3S2 — CID 81181728

IUPAC3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline
SMILESCS(=O)(=O)C1CCCC(S(=O)c2ccc(N)cc2Cl)C1
InChIInChI=1S/C13H18ClNO3S2/c1-20(17,18)11-4-2-3-10(8-11)19(16)13-6-5-9(15)7-12(13)14/h5-7,10-11H,2-4,8,15H2,1H3
InChIKeyZTHGRTSOPAJLLV-UHFFFAOYSA-N
MW335.88 g/mol
LogP2.39
Rot. Bonds3

About 3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline

3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline (PubChem CID 81181728) has the molecular formula C13H18ClNO3S2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline.

Molecular Properties

Compound Name3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline
PubChem CID81181728
Molecular FormulaC13H18ClNO3S2
Molecular Weight335.88 g/mol
Exact Mass335.04
IUPAC Name3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline
SMILESCS(=O)(=O)C1CCCC(S(=O)c2ccc(N)cc2Cl)C1
InChIInChI=1S/C13H18ClNO3S2/c1-20(17,18)11-4-2-3-10(8-11)19(16)13-6-5-9(15)7-12(13)14/h5-7,10-11H,2-4,8,15H2,1H3
InChIKeyZTHGRTSOPAJLLV-UHFFFAOYSA-N
XLogP2.39
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-(3-methylsulfonylcyclohexyl)sulfinylaniline?
The IUPAC name of 3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline (CID 81181728) is 3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline.
What is the SMILES notation for 3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline?
The canonical SMILES for 3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline is CS(=O)(=O)C1CCCC(S(=O)c2ccc(N)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline?
The InChIKey is ZTHGRTSOPAJLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S2/c1-20(17,18)11-4-2-3-10(8-11)19(16)13-6-5-9(15)7-12(13)14/h5-7,10-11H,2-4,8,15H2,1H3.
What are the key properties of 3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline?
3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline has a molecular weight of 335.88 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline is sourced from PubChem (CID 81181728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).