2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid

C13H18BrNO4S — CID 43429131

IUPAC2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
SMILESCCC(CC)N(C)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-4-9(5-2)15(3)20(18,19)10-6-7-12(14)11(8-10)13(16)17/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyHNBUAPBNSQPCPT-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.96
Rot. Bonds6

About 2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid

2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid (PubChem CID 43429131) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
PubChem CID43429131
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
SMILESCCC(CC)N(C)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-4-9(5-2)15(3)20(18,19)10-6-7-12(14)11(8-10)13(16)17/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyHNBUAPBNSQPCPT-UHFFFAOYSA-N
XLogP2.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43271131
2-bromo-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271847
2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 115985512
2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984
5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 65206520
5-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-2-bromobenzoic acid
CID 103101599
2-amino-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
CID 154206653
2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43323158
2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63954323
2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654962
2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid
CID 60951344

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid (CID 43429131) is 2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid is CCC(CC)N(C)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid?
The InChIKey is HNBUAPBNSQPCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-4-9(5-2)15(3)20(18,19)10-6-7-12(14)11(8-10)13(16)17/h6-9H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid?
2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43429131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).