3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid

C13H16BrNO4S — CID 81488528

IUPAC3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)C1CC1
InChIInChI=1S/C13H16BrNO4S/c1-7-11(14)5-10(13(16)17)6-12(7)20(18,19)15-8(2)9-3-4-9/h5-6,8-9,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyPVIWTIQPIIZYGA-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.53
Rot. Bonds5

About 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid

3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid (PubChem CID 81488528) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
PubChem CID81488528
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)C1CC1
InChIInChI=1S/C13H16BrNO4S/c1-7-11(14)5-10(13(16)17)6-12(7)20(18,19)15-8(2)9-3-4-9/h5-6,8-9,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyPVIWTIQPIIZYGA-UHFFFAOYSA-N
XLogP2.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid (CID 81488528) is 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)C1CC1.
What is the InChIKey of 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid?
The InChIKey is PVIWTIQPIIZYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-7-11(14)5-10(13(16)17)6-12(7)20(18,19)15-8(2)9-3-4-9/h5-6,8-9,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid?
3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid is sourced from PubChem (CID 81488528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).