2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid

C14H20BrNO4S — CID 115325025

IUPAC2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
SMILESCC(C)CCCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H20BrNO4S/c1-10(2)5-3-4-8-16-21(19,20)11-6-7-13(15)12(9-11)14(17)18/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyGXJWSABBDGATTO-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.25
Rot. Bonds8

About 2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid

2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid (PubChem CID 115325025) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
PubChem CID115325025
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
SMILESCC(C)CCCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H20BrNO4S/c1-10(2)5-3-4-8-16-21(19,20)11-6-7-13(15)12(9-11)14(17)18/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyGXJWSABBDGATTO-UHFFFAOYSA-N
XLogP3.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
CID 107847689
2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744951
2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420745
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
CID 106209034
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066
3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
CID 106612008
3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120527
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449
2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid
CID 115324996
3-amino-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324605
5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
CID 106155990

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid?
The IUPAC name of 2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid (CID 115325025) is 2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid is CC(C)CCCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid?
The InChIKey is GXJWSABBDGATTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-10(2)5-3-4-8-16-21(19,20)11-6-7-13(15)12(9-11)14(17)18/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid?
2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid has a molecular weight of 378.29 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid is sourced from PubChem (CID 115325025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).