N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide

C18H15BrFNO3S — CID 41061266

IUPACN-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)N(c1ccc(Br)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C18H15BrFNO3S/c19-14-3-7-16(8-4-14)21(17-9-10-25(23,24)12-17)18(22)11-13-1-5-15(20)6-2-13/h1-10,17H,11-12H2/t17-/m0/s1
InChIKeyXFCINWZBUBBXLX-KRWDZBQOSA-N
MW424.29 g/mol
LogP3.47
Rot. Bonds4

About N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide

N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 41061266) has the molecular formula C18H15BrFNO3S and a molecular weight of 424.29 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide
PubChem CID41061266
Molecular FormulaC18H15BrFNO3S
Molecular Weight424.29 g/mol
Exact Mass422.99
IUPAC NameN-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)N(c1ccc(Br)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C18H15BrFNO3S/c19-14-3-7-16(8-4-14)21(17-9-10-25(23,24)12-17)18(22)11-13-1-5-15(20)6-2-13/h1-10,17H,11-12H2/t17-/m0/s1
InChIKeyXFCINWZBUBBXLX-KRWDZBQOSA-N
XLogP3.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 7486940
4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 44826563
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N,2-bis(4-methoxyphenyl)acetamide
CID 40642870
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N,2-bis(4-methoxyphenyl)acetamide
CID 20881985
N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide
CID 40506100
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)-2-methoxyacetamide
CID 18554253
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-N-(4-fluorophenyl)benzamide
CID 40505743
N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide
CID 43954845
N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
CID 7487536
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 18880283
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)cyclopropanecarboxamide
CID 40505720
N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
CID 7487545

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide (CID 41061266) is N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)N(c1ccc(Br)cc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is XFCINWZBUBBXLX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15BrFNO3S/c19-14-3-7-16(8-4-14)21(17-9-10-25(23,24)12-17)18(22)11-13-1-5-15(20)6-2-13/h1-10,17H,11-12H2/t17-/m0/s1.
What are the key properties of N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide?
N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 424.29 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 41061266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).