4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide

C18H16ClNO3S — CID 2729778

IUPAC4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide
SMILESCc1ccc(N(C(=O)c2ccc(Cl)cc2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C18H16ClNO3S/c1-13-2-8-16(9-3-13)20(17-10-11-24(22,23)12-17)18(21)14-4-6-15(19)7-5-14/h2-11,17H,12H2,1H3
InChIKeyPMHHBYLXICDSOR-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.61
Rot. Bonds3

About 4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide

4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide (PubChem CID 2729778) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide
PubChem CID2729778
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide
SMILESCc1ccc(N(C(=O)c2ccc(Cl)cc2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C18H16ClNO3S/c1-13-2-8-16(9-3-13)20(17-10-11-24(22,23)12-17)18(21)14-4-6-15(19)7-5-14/h2-11,17H,12H2,1H3
InChIKeyPMHHBYLXICDSOR-UHFFFAOYSA-N
XLogP3.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide?
The IUPAC name of 4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide (CID 2729778) is 4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide?
The canonical SMILES for 4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide is Cc1ccc(N(C(=O)c2ccc(Cl)cc2)C2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of 4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide?
The InChIKey is PMHHBYLXICDSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-13-2-8-16(9-3-13)20(17-10-11-24(22,23)12-17)18(21)14-4-6-15(19)7-5-14/h2-11,17H,12H2,1H3.
What are the key properties of 4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide?
4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide has a molecular weight of 361.85 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 2729778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).