5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline

C17H24ClNO2S — CID 91646846

IUPAC5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(Cl)cc1NC1CCCC(C2CC2)C1
InChIInChI=1S/C17H24ClNO2S/c1-22(20,21)11-14-7-8-15(18)10-17(14)19-16-4-2-3-13(9-16)12-5-6-12/h7-8,10,12-13,16,19H,2-6,9,11H2,1H3
InChIKeyVXCOAILFJZCUIU-UHFFFAOYSA-N
MW341.90 g/mol
LogP4.27
Rot. Bonds5

About 5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline

5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline (PubChem CID 91646846) has the molecular formula C17H24ClNO2S and a molecular weight of 341.90 g/mol. Its IUPAC name is 5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline
PubChem CID91646846
Molecular FormulaC17H24ClNO2S
Molecular Weight341.90 g/mol
Exact Mass341.12
IUPAC Name5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(Cl)cc1NC1CCCC(C2CC2)C1
InChIInChI=1S/C17H24ClNO2S/c1-22(20,21)11-14-7-8-15(18)10-17(14)19-16-4-2-3-13(9-16)12-5-6-12/h7-8,10,12-13,16,19H,2-6,9,11H2,1H3
InChIKeyVXCOAILFJZCUIU-UHFFFAOYSA-N
XLogP4.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline?
The IUPAC name of 5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline (CID 91646846) is 5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline.
What is the SMILES notation for 5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline?
The canonical SMILES for 5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline is CS(=O)(=O)Cc1ccc(Cl)cc1NC1CCCC(C2CC2)C1.
What is the InChIKey of 5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline?
The InChIKey is VXCOAILFJZCUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2S/c1-22(20,21)11-14-7-8-15(18)10-17(14)19-16-4-2-3-13(9-16)12-5-6-12/h7-8,10,12-13,16,19H,2-6,9,11H2,1H3.
What are the key properties of 5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline?
5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline has a molecular weight of 341.90 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-cyclopropylcyclohexyl)-2-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 91646846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).