4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide

C18H18ClNO3S — CID 21179672

IUPAC4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide
SMILESCc1ccc(N(C(=O)c2ccc(Cl)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H18ClNO3S/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/h2-9,17H,10-12H2,1H3
InChIKeyZMMCAIZVSFZMGU-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.48
Rot. Bonds3

About 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide

4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide (PubChem CID 21179672) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide
PubChem CID21179672
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide
SMILESCc1ccc(N(C(=O)c2ccc(Cl)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H18ClNO3S/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/h2-9,17H,10-12H2,1H3
InChIKeyZMMCAIZVSFZMGU-UHFFFAOYSA-N
XLogP3.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7116277
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7116274
N-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methylbenzamide
CID 43954658
4-chloro-N-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566612
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566622
N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
CID 7116141
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7115982
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 99976210
N-(3-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 5084050
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide?
The IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide (CID 21179672) is 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide?
The canonical SMILES for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide is Cc1ccc(N(C(=O)c2ccc(Cl)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide?
The InChIKey is ZMMCAIZVSFZMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/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/h2-9,17H,10-12H2,1H3.
What are the key properties of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide?
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide has a molecular weight of 363.87 g/mol, XLogP of 3.48, 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-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 21179672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).