2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide

C19H17ClFNO3S — CID 40506146

IUPAC2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
SMILESCc1cc(C)cc(N(C(=O)c2c(F)cccc2Cl)[C@H]2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C19H17ClFNO3S/c1-12-8-13(2)10-15(9-12)22(14-6-7-26(24,25)11-14)19(23)18-16(20)4-3-5-17(18)21/h3-10,14H,11H2,1-2H3/t14-/m0/s1
InChIKeyCOGZYSCAUCCGCJ-AWEZNQCLSA-N
MW393.87 g/mol
LogP4.05
Rot. Bonds3

About 2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide

2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide (PubChem CID 40506146) has the molecular formula C19H17ClFNO3S and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
PubChem CID40506146
Molecular FormulaC19H17ClFNO3S
Molecular Weight393.87 g/mol
Exact Mass393.06
IUPAC Name2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
SMILESCc1cc(C)cc(N(C(=O)c2c(F)cccc2Cl)[C@H]2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C19H17ClFNO3S/c1-12-8-13(2)10-15(9-12)22(14-6-7-26(24,25)11-14)19(23)18-16(20)4-3-5-17(18)21/h3-10,14H,11H2,1-2H3/t14-/m0/s1
InChIKeyCOGZYSCAUCCGCJ-AWEZNQCLSA-N
XLogP4.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide with MolForge

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Related Compounds

2-chloro-N-(3,5-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
CID 40506147
2-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-fluoro-N-(4-methylphenyl)benzamide
CID 43954713
2-chloro-N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-fluorobenzamide
CID 43954808
2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
CID 41235956
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide
CID 40506086
N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide
CID 43954845
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(3-methylphenyl)benzamide
CID 9196286
2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 41236056
N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluorobenzamide
CID 40505446
2-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 43954753
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methyl-N-(3-methylphenyl)propanamide
CID 27396519
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide
CID 40505789

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide (CID 40506146) is 2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide is Cc1cc(C)cc(N(C(=O)c2c(F)cccc2Cl)[C@H]2C=CS(=O)(=O)C2)c1.
What is the InChIKey of 2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide?
The InChIKey is COGZYSCAUCCGCJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17ClFNO3S/c1-12-8-13(2)10-15(9-12)22(14-6-7-26(24,25)11-14)19(23)18-16(20)4-3-5-17(18)21/h3-10,14H,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide?
2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide has a molecular weight of 393.87 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide is sourced from PubChem (CID 40506146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).