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

C18H16BrNO4S — CID 41235923

IUPAC3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(N(C(=O)c2cccc(Br)c2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C18H16BrNO4S/c1-24-17-7-5-15(6-8-17)20(16-9-10-25(22,23)12-16)18(21)13-3-2-4-14(19)11-13/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyVWGHNOOPLVJOFR-INIZCTEOSA-N
MW422.30 g/mol
LogP3.42
Rot. Bonds4

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

3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide (PubChem CID 41235923) has the molecular formula C18H16BrNO4S and a molecular weight of 422.30 g/mol. Its IUPAC name is 3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide
PubChem CID41235923
Molecular FormulaC18H16BrNO4S
Molecular Weight422.30 g/mol
Exact Mass421.00
IUPAC Name3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(N(C(=O)c2cccc(Br)c2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C18H16BrNO4S/c1-24-17-7-5-15(6-8-17)20(16-9-10-25(22,23)12-16)18(21)13-3-2-4-14(19)11-13/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyVWGHNOOPLVJOFR-INIZCTEOSA-N
XLogP3.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide
CID 40505789
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-3-methoxybenzamide
CID 40505746
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-methoxybenzamide
CID 40505748
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 1218193
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methoxybenzamide
CID 18888026
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide
CID 40505453
N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 2228824
4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 41235892
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-fluorophenyl)-3,5-dimethoxybenzamide
CID 43954781
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-methoxyphenyl)-2,2-dimethylpropanamide
CID 7481424

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide (CID 41235923) is 3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide is COc1ccc(N(C(=O)c2cccc(Br)c2)[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of 3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is VWGHNOOPLVJOFR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16BrNO4S/c1-24-17-7-5-15(6-8-17)20(16-9-10-25(22,23)12-16)18(21)13-3-2-4-14(19)11-13/h2-11,16H,12H2,1H3/t16-/m0/s1.
What are the key properties of 3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide?
3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 422.30 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 41235923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).