4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid

C14H12BrNO4S — CID 43362486

IUPAC4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO4S/c15-12-2-1-3-13(8-12)16-21(19,20)9-10-4-6-11(7-5-10)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyPYERSGGPQCCSFA-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.09
Rot. Bonds5

About 4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid

4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid (PubChem CID 43362486) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid
PubChem CID43362486
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO4S/c15-12-2-1-3-13(8-12)16-21(19,20)9-10-4-6-11(7-5-10)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyPYERSGGPQCCSFA-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101
4-[(4-phenylphenyl)sulfamoylmethyl]benzoic acid
CID 130247707
3-(benzylsulfonylamino)-N-phenylbenzamide
CID 166181432
4-(3-bromoanilino)benzoic acid
CID 55049149
3-bromo-N-[(3-bromophenyl)sulfamoyl]aniline
CID 132513071
N-(3-bromophenyl)-2-phenoxyethanesulfonamide
CID 56764854
2-(benzylsulfonylamino)-5-bromobenzoic acid
CID 45297744
N-[3-(4-anilinoanilino)phenyl]-1-phenylmethanesulfonamide
CID 67859373
1-(4-chlorophenyl)-N-(3-methylphenyl)methanesulfonamide
CID 18891258
3-[(4-fluorophenyl)sulfamoylmethyl]benzoic acid
CID 43362487
6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid
CID 112707342
N-(3-bromophenyl)-3-methylbutane-1-sulfonamide
CID 63362334

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid?
The IUPAC name of 4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid (CID 43362486) is 4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid?
The canonical SMILES for 4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of 4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid?
The InChIKey is PYERSGGPQCCSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c15-12-2-1-3-13(8-12)16-21(19,20)9-10-4-6-11(7-5-10)14(17)18/h1-8,16H,9H2,(H,17,18).
What are the key properties of 4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid?
4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid has a molecular weight of 370.22 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 43362486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).