3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid

C12H13BrN2O4S — CID 60951075

IUPAC3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid
SMILESCC(C#N)CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H13BrN2O4S/c1-8(6-14)7-15(2)20(18,19)11-4-3-9(12(16)17)5-10(11)13/h3-5,8H,7H2,1-2H3,(H,16,17)
InChIKeyMFKIHDVRAZUBHV-UHFFFAOYSA-N
MW361.22 g/mol
LogP1.93
Rot. Bonds5

About 3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid

3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid (PubChem CID 60951075) has the molecular formula C12H13BrN2O4S and a molecular weight of 361.22 g/mol. Its IUPAC name is 3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid
PubChem CID60951075
Molecular FormulaC12H13BrN2O4S
Molecular Weight361.22 g/mol
Exact Mass359.98
IUPAC Name3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid
SMILESCC(C#N)CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H13BrN2O4S/c1-8(6-14)7-15(2)20(18,19)11-4-3-9(12(16)17)5-10(11)13/h3-5,8H,7H2,1-2H3,(H,16,17)
InChIKeyMFKIHDVRAZUBHV-UHFFFAOYSA-N
XLogP1.93
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate
CID 51107312
2,4-dibromo-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62333139
3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid
CID 81471129
3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
CID 43528174
3-bromo-4-methyl-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 81488672
5-[2-cyanopropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 54907618
3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
CID 47204653
3-[2-hydroxypropyl(methyl)sulfamoyl]-4-methoxybenzoic acid
CID 62335009
3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
CID 79467465
3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 107479033
3-bromo-4-(dimethylaminosulfamoyl)benzoic acid
CID 83004570
methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate
CID 103833465

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid (CID 60951075) is 3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid is CC(C#N)CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid?
The InChIKey is MFKIHDVRAZUBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4S/c1-8(6-14)7-15(2)20(18,19)11-4-3-9(12(16)17)5-10(11)13/h3-5,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid?
3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid has a molecular weight of 361.22 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 60951075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).