4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide

C15H13BrF2N2O6S2 — CID 59581706

IUPAC4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide
SMILESNS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)c1ccc(Br)c(OCC(F)F)c1
InChIInChI=1S/C15H13BrF2N2O6S2/c16-10-6-5-9(7-11(10)26-8-14(17)18)15(21)20-28(24,25)13-4-2-1-3-12(13)27(19,22)23/h1-7,14H,8H2,(H,20,21)(H2,19,22,23)
InChIKeyMXYVFVQKFRSNPZ-UHFFFAOYSA-N
MW499.31 g/mol
LogP1.86
Rot. Bonds7

About 4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide

4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide (PubChem CID 59581706) has the molecular formula C15H13BrF2N2O6S2 and a molecular weight of 499.31 g/mol. Its IUPAC name is 4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide
PubChem CID59581706
Molecular FormulaC15H13BrF2N2O6S2
Molecular Weight499.31 g/mol
Exact Mass497.94
IUPAC Name4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide
SMILESNS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)c1ccc(Br)c(OCC(F)F)c1
InChIInChI=1S/C15H13BrF2N2O6S2/c16-10-6-5-9(7-11(10)26-8-14(17)18)15(21)20-28(24,25)13-4-2-1-3-12(13)27(19,22)23/h1-7,14H,8H2,(H,20,21)(H2,19,22,23)
InChIKeyMXYVFVQKFRSNPZ-UHFFFAOYSA-N
XLogP1.86
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-prop-1-en-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 89187439
6-pyridin-2-yl-N-(2-sulfamoylphenyl)sulfonylpyridine-3-carboxamide
CID 71013158
1-[4-bromo-3-(2,2-difluoroethoxy)phenyl]-2-methylsulfanylethanone
CID 57069379
4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 42610407
3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 42610285
N-(2-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methoxy]benzamide
CID 110166941
4-bromo-3-[(2S)-2-hydroxybutoxy]benzamide
CID 167892759
4-amino-N-(benzenesulfonyl)-3-bromobenzamide
CID 103308919
4-bromo-3-phenylmethoxy-N-propan-2-ylbenzamide
CID 146673288
4-bromo-3-(3,3-difluoropropoxy)benzoic acid
CID 59581728
N-(2-bromophenyl)sulfonyl-4-methyl-3-pyrrol-1-ylbenzamide
CID 110166914
4-([1,3]oxazolo[4,5-c]pyridin-2-yl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 42610216

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide?
The IUPAC name of 4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide (CID 59581706) is 4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide?
The canonical SMILES for 4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide is NS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)c1ccc(Br)c(OCC(F)F)c1.
What is the InChIKey of 4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide?
The InChIKey is MXYVFVQKFRSNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N2O6S2/c16-10-6-5-9(7-11(10)26-8-14(17)18)15(21)20-28(24,25)13-4-2-1-3-12(13)27(19,22)23/h1-7,14H,8H2,(H,20,21)(H2,19,22,23).
What are the key properties of 4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide?
4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide has a molecular weight of 499.31 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,2-difluoroethoxy)-N-(2-sulfamoylphenyl)sulfonylbenzamide is sourced from PubChem (CID 59581706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).