5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid

C14H12BrNO4S — CID 44720028

IUPAC5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C14H12BrNO4S/c1-9-2-5-11(6-3-9)21(19,20)16-13-7-4-10(15)8-12(13)14(17)18/h2-8,16H,1H3,(H,17,18)
InChIKeyIRSLSXOULRFZSM-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.26
Rot. Bonds4

About 5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid

5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 44720028) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID44720028
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C14H12BrNO4S/c1-9-2-5-11(6-3-9)21(19,20)16-13-7-4-10(15)8-12(13)14(17)18/h2-8,16H,1H3,(H,17,18)
InChIKeyIRSLSXOULRFZSM-UHFFFAOYSA-N
XLogP3.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-5-bromobenzoic acid
CID 79858
5-Methyl-2-((phenylsulfonyl)amino)benzoic acid
CID 6102684
Benzoic acid, 2-(((4-methylphenyl)sulfonyl)amino)-
CID 22763
Benzoic acid, 2-((phenylsulfonyl)amino)-
CID 36941
Benzoic acid, 5-ethyl-2-[(phenylsulfonyl)amino]-
CID 10402833
5-Bromo-2-{[(4-chlorophenyl)sulfonyl]amino}benzoic acid
CID 1069140
2-{[(4-Aminophenyl)sulfonyl]amino}benzoic acid
CID 235965
Benzoic acid, 2-(((4-fluorophenyl)sulfonyl)amino)-
CID 39853
2-(([3-(Trifluoromethyl)phenyl]sulfonyl)amino)benzoic acid
CID 2062366
2-Benzenesulfonamido-5-propylbenzoic acid
CID 10018850
2-Benzenesulfonamido-5-butylbenzoic acid
CID 10246233
4-Ethenyl-2-[(Phenylsulfonyl)amino]benzoic Acid
CID 68863859

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 44720028) is 5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is IRSLSXOULRFZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-9-2-5-11(6-3-9)21(19,20)16-13-7-4-10(15)8-12(13)14(17)18/h2-8,16H,1H3,(H,17,18).
What are the key properties of 5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 370.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 44720028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).