3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid

C14H18BrNO4S — CID 79576290

IUPAC3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)NC(C)CC2CC2)cc1C(=O)O
InChIInChI=1S/C14H18BrNO4S/c1-8(5-10-3-4-10)16-21(19,20)11-6-12(14(17)18)9(2)13(15)7-11/h6-8,10,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyOCZNLMUGJPXDBF-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.92
Rot. Bonds6

About 3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid

3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid (PubChem CID 79576290) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid
PubChem CID79576290
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)NC(C)CC2CC2)cc1C(=O)O
InChIInChI=1S/C14H18BrNO4S/c1-8(5-10-3-4-10)16-21(19,20)11-6-12(14(17)18)9(2)13(15)7-11/h6-8,10,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyOCZNLMUGJPXDBF-UHFFFAOYSA-N
XLogP2.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid
CID 81451923
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
2-chloro-4-(1-cyclopropylpropan-2-ylsulfamoyl)benzoic acid
CID 107090100
3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid
CID 79568305
3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
CID 79576120
3-bromo-2-methyl-5-(piperidin-4-ylsulfamoyl)benzoic acid
CID 79576098
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411
3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120527
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449
3-amino-N-(1-cyclopropylpropan-2-yl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791897
3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
CID 79567903
3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655079

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid (CID 79576290) is 3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid is Cc1c(Br)cc(S(=O)(=O)NC(C)CC2CC2)cc1C(=O)O.
What is the InChIKey of 3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is OCZNLMUGJPXDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-8(5-10-3-4-10)16-21(19,20)11-6-12(14(17)18)9(2)13(15)7-11/h6-8,10,16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid?
3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 376.27 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 79576290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).