2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide

C19H18BrNO3S — CID 41236056

IUPAC2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
SMILESCc1cc(C)cc(N(C(=O)c2ccccc2Br)[C@H]2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C19H18BrNO3S/c1-13-9-14(2)11-16(10-13)21(15-7-8-25(23,24)12-15)19(22)17-5-3-4-6-18(17)20/h3-11,15H,12H2,1-2H3/t15-/m0/s1
InChIKeyOYPQCUKOGUKKQN-HNNXBMFYSA-N
MW420.33 g/mol
LogP4.02
Rot. Bonds3

About 2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide

2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide (PubChem CID 41236056) has the molecular formula C19H18BrNO3S and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
PubChem CID41236056
Molecular FormulaC19H18BrNO3S
Molecular Weight420.33 g/mol
Exact Mass419.02
IUPAC Name2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
SMILESCc1cc(C)cc(N(C(=O)c2ccccc2Br)[C@H]2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C19H18BrNO3S/c1-13-9-14(2)11-16(10-13)21(15-7-8-25(23,24)12-15)19(22)17-5-3-4-6-18(17)20/h3-11,15H,12H2,1-2H3/t15-/m0/s1
InChIKeyOYPQCUKOGUKKQN-HNNXBMFYSA-N
XLogP4.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 43954753
2-chloro-N-(3,5-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
CID 40506147
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-N-phenylbenzamide
CID 3111985
N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide
CID 40505440
N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 2228824
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
N-(3,5-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]pentanamide
CID 40506122
4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide
CID 3588994
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenyl-2-(trifluoromethyl)benzamide
CID 40505646
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-2-(trifluoromethyl)benzamide
CID 43954742
2-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide
CID 7481433
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 6556149

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide?
The IUPAC name of 2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide (CID 41236056) is 2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide.
What is the SMILES notation for 2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide?
The canonical SMILES for 2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide is Cc1cc(C)cc(N(C(=O)c2ccccc2Br)[C@H]2C=CS(=O)(=O)C2)c1.
What is the InChIKey of 2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide?
The InChIKey is OYPQCUKOGUKKQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18BrNO3S/c1-13-9-14(2)11-16(10-13)21(15-7-8-25(23,24)12-15)19(22)17-5-3-4-6-18(17)20/h3-11,15H,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide?
2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide has a molecular weight of 420.33 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide is sourced from PubChem (CID 41236056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).