2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid

C11H14BrNO4S — CID 43271131

IUPAC2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
SMILESCCCN(C)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H14BrNO4S/c1-3-6-13(2)18(16,17)8-4-5-10(12)9(7-8)11(14)15/h4-5,7H,3,6H2,1-2H3,(H,14,15)
InChIKeyHKDBVPLRHRIKOZ-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.18
Rot. Bonds5

About 2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid

2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid (PubChem CID 43271131) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
PubChem CID43271131
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
SMILESCCCN(C)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H14BrNO4S/c1-3-6-13(2)18(16,17)8-4-5-10(12)9(7-8)11(14)15/h4-5,7H,3,6H2,1-2H3,(H,14,15)
InChIKeyHKDBVPLRHRIKOZ-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984
2-bromo-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271847
2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654962
2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43429131
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
5-[2-hydroxyethyl(methyl)sulfamoyl]-2-iodobenzoic acid
CID 103962355
5-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-2-bromobenzoic acid
CID 103101599
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614
5-[ethyl(methyl)sulfamoyl]-2-iodobenzoic acid
CID 103962258
2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid
CID 43140621
2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63954323

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid (CID 43271131) is 2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid is CCCN(C)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid?
The InChIKey is HKDBVPLRHRIKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-3-6-13(2)18(16,17)8-4-5-10(12)9(7-8)11(14)15/h4-5,7H,3,6H2,1-2H3,(H,14,15).
What are the key properties of 2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid?
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid has a molecular weight of 336.21 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43271131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).