2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid

C13H15BrN2O4S — CID 60951344

IUPAC2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid
SMILESCCN(CC(C)C#N)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H15BrN2O4S/c1-3-16(8-9(2)7-15)21(19,20)10-4-5-12(14)11(6-10)13(17)18/h4-6,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyWFZFHIBUECWHGX-UHFFFAOYSA-N
MW375.24 g/mol
LogP2.32
Rot. Bonds6

About 2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid

2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid (PubChem CID 60951344) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is 2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid
PubChem CID60951344
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Name2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid
SMILESCCN(CC(C)C#N)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H15BrN2O4S/c1-3-16(8-9(2)7-15)21(19,20)10-4-5-12(14)11(6-10)13(17)18/h4-6,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyWFZFHIBUECWHGX-UHFFFAOYSA-N
XLogP2.32
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-2-bromobenzoic acid
CID 103101599
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971
2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890
5-[ethyl(2-methylpropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 43273626
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984
2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63954323
2-bromo-5-(diethylsulfamoyl)benzoate
CID 3668554
4-[2-cyanopropyl(ethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61384905
2-bromo-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271847
4-chloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387960
N-[4-[2-cyanopropyl(ethyl)sulfamoyl]phenyl]acetamide
CID 61384877
N-(2-cyanopropyl)-N-ethyl-3-methylbenzenesulfonamide
CID 47387967

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid (CID 60951344) is 2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid is CCN(CC(C)C#N)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid?
The InChIKey is WFZFHIBUECWHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c1-3-16(8-9(2)7-15)21(19,20)10-4-5-12(14)11(6-10)13(17)18/h4-6,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid?
2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid has a molecular weight of 375.24 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 60951344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).