2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

C12H13ClFNO3S — CID 78790417

IUPAC2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCC1(NC(=O)c2ccc(F)cc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H13ClFNO3S/c1-12(4-5-19(17,18)7-12)15-11(16)9-3-2-8(14)6-10(9)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyQEZPRLQNLORIKD-UHFFFAOYSA-N
MW305.76 g/mol
LogP1.79
Rot. Bonds2

About 2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (PubChem CID 78790417) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
PubChem CID78790417
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCC1(NC(=O)c2ccc(F)cc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H13ClFNO3S/c1-12(4-5-19(17,18)7-12)15-11(16)9-3-2-8(14)6-10(9)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyQEZPRLQNLORIKD-UHFFFAOYSA-N
XLogP1.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 47114810
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 8571499
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
2-hydroxy-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716599
2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 25162170
2-(3-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 25473740
2-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 107358572
3,5-dichloro-4-methoxy-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 51924106
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8752923
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 78987530
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 6600261

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (CID 78790417) is 2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is CC1(NC(=O)c2ccc(F)cc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is QEZPRLQNLORIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c1-12(4-5-19(17,18)7-12)15-11(16)9-3-2-8(14)6-10(9)13/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 305.76 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 78790417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).