2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid

C13H17Cl2NO4S — CID 115581011

IUPAC2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid
SMILESCC(C)(C)CCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-13(2,3)4-5-16-21(19,20)11-6-8(12(17)18)9(14)7-10(11)15/h6-7,16H,4-5H2,1-3H3,(H,17,18)
InChIKeyJOEKJMDFDAPQNC-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.41
Rot. Bonds5

About 2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid

2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid (PubChem CID 115581011) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid
PubChem CID115581011
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid
SMILESCC(C)(C)CCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-13(2,3)4-5-16-21(19,20)11-6-8(12(17)18)9(14)7-10(11)15/h6-7,16H,4-5H2,1-3H3,(H,17,18)
InChIKeyJOEKJMDFDAPQNC-UHFFFAOYSA-N
XLogP3.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-5-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65107865
2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
2,4-dichloro-5-(hexylsulfamoyl)benzoic acid
CID 43237922
2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235233
2,4-dichloro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65108091
2,4-dichloro-5-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 115405532
2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
CID 141397488
2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656139
2,4-dichloro-5-(2,3-dihydroxypropylsulfamoyl)benzoic acid
CID 66170591
2,4-dichloro-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 93081651
2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
CID 79354760
2,4-dichloro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 43081929

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid?
The IUPAC name of 2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid (CID 115581011) is 2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid?
The canonical SMILES for 2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid is CC(C)(C)CCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid?
The InChIKey is JOEKJMDFDAPQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-13(2,3)4-5-16-21(19,20)11-6-8(12(17)18)9(14)7-10(11)15/h6-7,16H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid?
2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid has a molecular weight of 354.26 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid is sourced from PubChem (CID 115581011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).