5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide

C13H18ClNO3S2 — CID 167898568

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide
SMILESCS(=O)(=O)NC(=O)CCCCSCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3S2/c1-20(17,18)15-13(16)4-2-3-9-19-10-11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyJHDFITYRYVFWIX-UHFFFAOYSA-N
MW335.88 g/mol
LogP2.82
Rot. Bonds8

About 5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide

5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide (PubChem CID 167898568) has the molecular formula C13H18ClNO3S2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide
PubChem CID167898568
Molecular FormulaC13H18ClNO3S2
Molecular Weight335.88 g/mol
Exact Mass335.04
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide
SMILESCS(=O)(=O)NC(=O)CCCCSCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3S2/c1-20(17,18)15-13(16)4-2-3-9-19-10-11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyJHDFITYRYVFWIX-UHFFFAOYSA-N
XLogP2.82
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide (CID 167898568) is 5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide is CS(=O)(=O)NC(=O)CCCCSCc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide?
The InChIKey is JHDFITYRYVFWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S2/c1-20(17,18)15-13(16)4-2-3-9-19-10-11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3,(H,15,16).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide?
5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide has a molecular weight of 335.88 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide is sourced from PubChem (CID 167898568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).