3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine

C15H22ClNO2S — CID 114792094

IUPAC3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine
SMILESCCNC1CCCC(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H22ClNO2S/c1-2-17-14-4-3-5-15(10-14)20(18,19)11-12-6-8-13(16)9-7-12/h6-9,14-15,17H,2-5,10-11H2,1H3
InChIKeyVETGSDIWLDBJRH-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.18
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine

3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine (PubChem CID 114792094) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine
PubChem CID114792094
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine
SMILESCCNC1CCCC(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H22ClNO2S/c1-2-17-14-4-3-5-15(10-14)20(18,19)11-12-6-8-13(16)9-7-12/h6-9,14-15,17H,2-5,10-11H2,1H3
InChIKeyVETGSDIWLDBJRH-UHFFFAOYSA-N
XLogP3.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine (CID 114792094) is 3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine is CCNC1CCCC(S(=O)(=O)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine?
The InChIKey is VETGSDIWLDBJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-2-17-14-4-3-5-15(10-14)20(18,19)11-12-6-8-13(16)9-7-12/h6-9,14-15,17H,2-5,10-11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine?
3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine has a molecular weight of 315.87 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine is sourced from PubChem (CID 114792094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).