4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid

C13H16BrNO5S — CID 114362436

IUPAC4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC(O)C2CC2)c1Br
InChIInChI=1S/C13H16BrNO5S/c1-7-4-9(13(17)18)5-11(12(7)14)21(19,20)15-6-10(16)8-2-3-8/h4-5,8,10,15-16H,2-3,6H2,1H3,(H,17,18)
InChIKeyOCUMSGBACRZRTA-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.50
Rot. Bonds6

About 4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid

4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid (PubChem CID 114362436) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
PubChem CID114362436
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC(O)C2CC2)c1Br
InChIInChI=1S/C13H16BrNO5S/c1-7-4-9(13(17)18)5-11(12(7)14)21(19,20)15-6-10(16)8-2-3-8/h4-5,8,10,15-16H,2-3,6H2,1H3,(H,17,18)
InChIKeyOCUMSGBACRZRTA-UHFFFAOYSA-N
XLogP1.50
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(2-hydroxypentylsulfamoyl)-5-methylbenzoic acid
CID 114362852
4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid
CID 114362508
4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
CID 114362541
2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81327832
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid
CID 63296325
4-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 63296235
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid
CID 114362874
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362
5-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 63296460

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid?
The IUPAC name of 4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid (CID 114362436) is 4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCC(O)C2CC2)c1Br.
What is the InChIKey of 4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid?
The InChIKey is OCUMSGBACRZRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-7-4-9(13(17)18)5-11(12(7)14)21(19,20)15-6-10(16)8-2-3-8/h4-5,8,10,15-16H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid?
4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 114362436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).