1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine

C13H18ClNO2S — CID 2974425

IUPAC1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H18ClNO2S/c1-11-3-2-8-15(9-11)18(16,17)10-12-4-6-13(14)7-5-12/h4-7,11H,2-3,8-10H2,1H3
InChIKeyRETHJJBQOLOLEQ-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.90
Rot. Bonds3

About 1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine

1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine (PubChem CID 2974425) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine
PubChem CID2974425
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H18ClNO2S/c1-11-3-2-8-15(9-11)18(16,17)10-12-4-6-13(14)7-5-12/h4-7,11H,2-3,8-10H2,1H3
InChIKeyRETHJJBQOLOLEQ-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine (CID 2974425) is 1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine is CC1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine?
The InChIKey is RETHJJBQOLOLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-11-3-2-8-15(9-11)18(16,17)10-12-4-6-13(14)7-5-12/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine?
1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine has a molecular weight of 287.81 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperidine is sourced from PubChem (CID 2974425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).