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

C18H16BrNO3S — CID 3588994

IUPAC4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide
SMILESCc1ccc(N(C(=O)c2ccc(Br)cc2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C18H16BrNO3S/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
InChIKeyALTXUCMXKGFFCO-UHFFFAOYSA-N
MW406.30 g/mol
LogP3.72
Rot. Bonds3

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

4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide (PubChem CID 3588994) has the molecular formula C18H16BrNO3S and a molecular weight of 406.30 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide
PubChem CID3588994
Molecular FormulaC18H16BrNO3S
Molecular Weight406.30 g/mol
Exact Mass405.00
IUPAC Name4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide
SMILESCc1ccc(N(C(=O)c2ccc(Br)cc2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C18H16BrNO3S/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
InChIKeyALTXUCMXKGFFCO-UHFFFAOYSA-N
XLogP3.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 44826563
N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 2228824
N-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methylbenzamide
CID 43954658
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide
CID 167768997
4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 41235892
5-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 2330353
5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 2330354
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-N-(4-fluorophenyl)benzamide
CID 40505743
N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
CID 7487536
N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
CID 7487545
N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide
CID 40506100
N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide
CID 43954845

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide?
The IUPAC name of 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide (CID 3588994) is 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide is Cc1ccc(N(C(=O)c2ccc(Br)cc2)C2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide?
The InChIKey is ALTXUCMXKGFFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3S/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-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide?
4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide has a molecular weight of 406.30 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 3588994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).