4-[(4-bromophenyl)methylsulfamoyl]benzoic acid

C14H12BrNO4S — CID 60725668

IUPAC4-[(4-bromophenyl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrNO4S/c15-12-5-1-10(2-6-12)9-16-21(19,20)13-7-3-11(4-8-13)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyABCHJVLQZOGCEY-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.63
Rot. Bonds5

About 4-[(4-bromophenyl)methylsulfamoyl]benzoic acid

4-[(4-bromophenyl)methylsulfamoyl]benzoic acid (PubChem CID 60725668) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylsulfamoyl]benzoic acid
PubChem CID60725668
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name4-[(4-bromophenyl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrNO4S/c15-12-5-1-10(2-6-12)9-16-21(19,20)13-7-3-11(4-8-13)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyABCHJVLQZOGCEY-UHFFFAOYSA-N
XLogP2.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[[(4-bromophenyl)sulfonylamino]methyl]benzamide
CID 15990884
4-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232098
4-[[(4-bromophenyl)sulfonylamino]methyl]-N-butan-2-ylbenzamide
CID 25044694
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid
CID 84556982
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-(4-bromophenyl)benzamide
CID 29371083
4-[[(4-bromophenyl)sulfonylamino]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 20854229
4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid
CID 110780398
4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
CID 3348054
4-(benzylsulfamoyl)benzoate
CID 4743721
4-bromo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248777

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-[(4-bromophenyl)methylsulfamoyl]benzoic acid (CID 60725668) is 4-[(4-bromophenyl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[(4-bromophenyl)methylsulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methylsulfamoyl]benzoic acid?
The InChIKey is ABCHJVLQZOGCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c15-12-5-1-10(2-6-12)9-16-21(19,20)13-7-3-11(4-8-13)14(17)18/h1-8,16H,9H2,(H,17,18).
What are the key properties of 4-[(4-bromophenyl)methylsulfamoyl]benzoic acid?
4-[(4-bromophenyl)methylsulfamoyl]benzoic acid has a molecular weight of 370.22 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 60725668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).