4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide

C19H18BrNO4S — CID 41235892

IUPAC4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(N(C(=O)c2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C19H18BrNO4S/c1-2-25-18-9-7-16(8-10-18)21(17-11-12-26(23,24)13-17)19(22)14-3-5-15(20)6-4-14/h3-12,17H,2,13H2,1H3/t17-/m0/s1
InChIKeyXSMGOCSKLVZLKI-KRWDZBQOSA-N
MW436.33 g/mol
LogP3.81
Rot. Bonds5

About 4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide

4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide (PubChem CID 41235892) has the molecular formula C19H18BrNO4S and a molecular weight of 436.33 g/mol. Its IUPAC name is 4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
PubChem CID41235892
Molecular FormulaC19H18BrNO4S
Molecular Weight436.33 g/mol
Exact Mass435.01
IUPAC Name4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(N(C(=O)c2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C19H18BrNO4S/c1-2-25-18-9-7-16(8-10-18)21(17-11-12-26(23,24)13-17)19(22)14-3-5-15(20)6-4-14/h3-12,17H,2,13H2,1H3/t17-/m0/s1
InChIKeyXSMGOCSKLVZLKI-KRWDZBQOSA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 2222051
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide
CID 43954733
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)benzamide
CID 43954723
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 40505568
4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 44826563
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-ethoxybenzamide
CID 40505455
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-(4-ethoxyphenyl)-2,6-difluorobenzamide
CID 40505584
3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide
CID 41235923
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 7112646
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 1218193
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-methoxybenzamide
CID 40505748

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide?
The IUPAC name of 4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide (CID 41235892) is 4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide.
What is the SMILES notation for 4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide?
The canonical SMILES for 4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(N(C(=O)c2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of 4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide?
The InChIKey is XSMGOCSKLVZLKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18BrNO4S/c1-2-25-18-9-7-16(8-10-18)21(17-11-12-26(23,24)13-17)19(22)14-3-5-15(20)6-4-14/h3-12,17H,2,13H2,1H3/t17-/m0/s1.
What are the key properties of 4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide?
4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide has a molecular weight of 436.33 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide is sourced from PubChem (CID 41235892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).