2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid

C17H17BrN2O5S — CID 26965650

IUPAC2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid
SMILESCC(C)C(=O)Nc1ccc(NS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H17BrN2O5S/c1-10(2)16(21)19-11-3-5-12(6-4-11)20-26(24,25)13-7-8-15(18)14(9-13)17(22)23/h3-10,20H,1-2H3,(H,19,21)(H,22,23)
InChIKeyWLRVHXGIEYEJAW-UHFFFAOYSA-N
MW441.30 g/mol
LogP3.54
Rot. Bonds6

About 2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid

2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid (PubChem CID 26965650) has the molecular formula C17H17BrN2O5S and a molecular weight of 441.30 g/mol. Its IUPAC name is 2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid
PubChem CID26965650
Molecular FormulaC17H17BrN2O5S
Molecular Weight441.30 g/mol
Exact Mass440.00
IUPAC Name2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid
SMILESCC(C)C(=O)Nc1ccc(NS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H17BrN2O5S/c1-10(2)16(21)19-11-3-5-12(6-4-11)20-26(24,25)13-7-8-15(18)14(9-13)17(22)23/h3-10,20H,1-2H3,(H,19,21)(H,22,23)
InChIKeyWLRVHXGIEYEJAW-UHFFFAOYSA-N
XLogP3.54
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-methyl-N-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]propanamide
CID 26965637
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066
N-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-methylpropanamide
CID 26965582
N-[4-[(3-acetylphenyl)sulfonylamino]phenyl]-2-methylpropanamide
CID 26965624
2-bromo-5-(hydroxysulfamoyl)benzoic acid
CID 78908716
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
2-amino-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 134108932
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
2-methyl-N-[4-(methylsulfamoyl)phenyl]propanamide
CID 17069914
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid (CID 26965650) is 2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid is CC(C)C(=O)Nc1ccc(NS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid?
The InChIKey is WLRVHXGIEYEJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5S/c1-10(2)16(21)19-11-3-5-12(6-4-11)20-26(24,25)13-7-8-15(18)14(9-13)17(22)23/h3-10,20H,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid?
2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid has a molecular weight of 441.30 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 26965650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).