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

C13H16BrNO4S — CID 63954323

IUPAC2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
SMILESCCN(CC1CC1)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO4S/c1-2-15(8-9-3-4-9)20(18,19)10-5-6-12(14)11(7-10)13(16)17/h5-7,9H,2-4,8H2,1H3,(H,16,17)
InChIKeyYARNILAWAWGRBZ-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.57
Rot. Bonds6

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

2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid (PubChem CID 63954323) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
PubChem CID63954323
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
SMILESCCN(CC1CC1)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO4S/c1-2-15(8-9-3-4-9)20(18,19)10-5-6-12(14)11(7-10)13(16)17/h5-7,9H,2-4,8H2,1H3,(H,16,17)
InChIKeyYARNILAWAWGRBZ-UHFFFAOYSA-N
XLogP2.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[cyclobutylmethyl(ethyl)sulfamoyl]benzoic acid
CID 107397553
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CID 103101599
2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984
2-bromo-5-(diethylsulfamoyl)benzoate
CID 3668554
2-bromo-N-cyclopentyl-5-(diethylsulfamoyl)benzamide
CID 9214228
2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid
CID 60951344
2-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63955952
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
4-bromo-N-ethyl-3-fluoro-N-(piperidin-4-ylmethyl)benzenesulfonamide
CID 107650164
4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride
CID 65397831
2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43429131

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid (CID 63954323) is 2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid is CCN(CC1CC1)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid?
The InChIKey is YARNILAWAWGRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-2-15(8-9-3-4-9)20(18,19)10-5-6-12(14)11(7-10)13(16)17/h5-7,9H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid?
2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 63954323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).