2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid

C13H17Cl2NO4S — CID 62117802

IUPAC2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid
SMILESCCCC(CC)NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-3-5-9(4-2)16-21(19,20)11-7-8(14)6-10(12(11)15)13(17)18/h6-7,9,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyPOSVZIWMKMGMHI-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.55
Rot. Bonds7

About 2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid

2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid (PubChem CID 62117802) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid
PubChem CID62117802
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid
SMILESCCCC(CC)NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-3-5-9(4-2)16-21(19,20)11-7-8(14)6-10(12(11)15)13(17)18/h6-7,9,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyPOSVZIWMKMGMHI-UHFFFAOYSA-N
XLogP3.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
CID 104827579
2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655063
3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
CID 43514496
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,5-dichlorobenzoic acid
CID 43545481
3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide
CID 114379488
5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid
CID 106224311
2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid
CID 64973993
2,5-dichloro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120585
3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
CID 79576120
2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid
CID 81426532
3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 62900058
2,5-dichloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43514531

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid?
The IUPAC name of 2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid (CID 62117802) is 2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid is CCCC(CC)NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid?
The InChIKey is POSVZIWMKMGMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-3-5-9(4-2)16-21(19,20)11-7-8(14)6-10(12(11)15)13(17)18/h6-7,9,16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid?
2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid has a molecular weight of 354.26 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 62117802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).