N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide

C17H16ClNO2S — CID 895844

IUPACN-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
SMILESCC(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClNO2S/c1-12(20)13-3-2-4-15(11-13)19-17(21)9-10-22-16-7-5-14(18)6-8-16/h2-8,11H,9-10H2,1H3,(H,19,21)
InChIKeyKYCQWGMQDBUEMG-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.66
Rot. Bonds6

About N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide

N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 895844) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
PubChem CID895844
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC NameN-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
SMILESCC(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClNO2S/c1-12(20)13-3-2-4-15(11-13)19-17(21)9-10-22-16-7-5-14(18)6-8-16/h2-8,11H,9-10H2,1H3,(H,19,21)
InChIKeyKYCQWGMQDBUEMG-UHFFFAOYSA-N
XLogP4.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide (CID 895844) is N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide is CC(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is KYCQWGMQDBUEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2S/c1-12(20)13-3-2-4-15(11-13)19-17(21)9-10-22-16-7-5-14(18)6-8-16/h2-8,11H,9-10H2,1H3,(H,19,21).
What are the key properties of N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide?
N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 333.84 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 895844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).