3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide

C16H14BrFN2O3S — CID 86939876

IUPAC3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
SMILESO=C1CCCN1c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1F
InChIInChI=1S/C16H14BrFN2O3S/c17-11-3-1-4-13(9-11)24(22,23)19-12-6-7-15(14(18)10-12)20-8-2-5-16(20)21/h1,3-4,6-7,9-10,19H,2,5,8H2
InChIKeyNXHZIKLOHYBDCF-UHFFFAOYSA-N
MW413.27 g/mol
LogP3.52
Rot. Bonds4

About 3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide

3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide (PubChem CID 86939876) has the molecular formula C16H14BrFN2O3S and a molecular weight of 413.27 g/mol. Its IUPAC name is 3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
PubChem CID86939876
Molecular FormulaC16H14BrFN2O3S
Molecular Weight413.27 g/mol
Exact Mass411.99
IUPAC Name3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
SMILESO=C1CCCN1c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1F
InChIInChI=1S/C16H14BrFN2O3S/c17-11-3-1-4-13(9-11)24(22,23)19-12-6-7-15(14(18)10-12)20-8-2-5-16(20)21/h1,3-4,6-7,9-10,19H,2,5,8H2
InChIKeyNXHZIKLOHYBDCF-UHFFFAOYSA-N
XLogP3.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635821
N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 86939886
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 25420136
3-bromo-N-(2,3-dihydro-1H-inden-5-yl)benzenesulfonamide
CID 5019685
3-fluoro-4-methoxy-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7636048
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 99954159
3-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 92671612
4-fluoro-N-[3-methoxy-4-(2-oxopiperidin-1-yl)phenyl]-3-methylbenzenesulfonamide
CID 7636257
3-methyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635918
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]naphthalene-2-sulfonamide
CID 7635888
4-methoxy-N-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 53284103
4-chloro-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635998

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide (CID 86939876) is 3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide is O=C1CCCN1c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1F.
What is the InChIKey of 3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide?
The InChIKey is NXHZIKLOHYBDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O3S/c17-11-3-1-4-13(9-11)24(22,23)19-12-6-7-15(14(18)10-12)20-8-2-5-16(20)21/h1,3-4,6-7,9-10,19H,2,5,8H2.
What are the key properties of 3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide?
3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide has a molecular weight of 413.27 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 86939876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).