3-[(3-bromophenyl)methylsulfamoyl]benzoic acid

C14H12BrNO4S — CID 61401315

IUPAC3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C14H12BrNO4S/c15-12-5-1-3-10(7-12)9-16-21(19,20)13-6-2-4-11(8-13)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyWXLRBFPIUYLLFH-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.63
Rot. Bonds5

About 3-[(3-bromophenyl)methylsulfamoyl]benzoic acid

3-[(3-bromophenyl)methylsulfamoyl]benzoic acid (PubChem CID 61401315) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
PubChem CID61401315
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C14H12BrNO4S/c15-12-5-1-3-10(7-12)9-16-21(19,20)13-6-2-4-11(8-13)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyWXLRBFPIUYLLFH-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

3-acetyl-N-[(3-bromophenyl)methyl]benzenesulfonamide
CID 61410420
3-(benzylsulfamoyl)-N-[(3-bromophenyl)methyl]benzamide
CID 55577848
3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid
CID 9160148
N-[(3-bromophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145434130
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 62830234
3-(furan-2-ylmethylsulfamoyl)benzoic acid
CID 972732
3-(benzylsulfamoyl)-N-cyclopropylbenzamide
CID 9165600
3-(propylsulfamoyl)benzoic acid
CID 2442822
2-[(3-bromophenyl)methylsulfamoyl]acetic acid
CID 61401339
N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 66604294
4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804872

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[(3-bromophenyl)methylsulfamoyl]benzoic acid (CID 61401315) is 3-[(3-bromophenyl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)NCc2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfamoyl]benzoic acid?
The InChIKey is WXLRBFPIUYLLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c15-12-5-1-3-10(7-12)9-16-21(19,20)13-6-2-4-11(8-13)14(17)18/h1-8,16H,9H2,(H,17,18).
What are the key properties of 3-[(3-bromophenyl)methylsulfamoyl]benzoic acid?
3-[(3-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 3-[(3-bromophenyl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 61401315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).