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

C13H17Cl2NO4S — CID 104827579

IUPAC2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
SMILESCC(NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl)C(C)(C)C
InChIInChI=1S/C13H17Cl2NO4S/c1-7(13(2,3)4)16-21(19,20)10-6-8(14)5-9(11(10)15)12(17)18/h5-7,16H,1-4H3,(H,17,18)
InChIKeyXDNYJDFRBWTFAV-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.40
Rot. Bonds4

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

2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid (PubChem CID 104827579) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
PubChem CID104827579
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
SMILESCC(NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl)C(C)(C)C
InChIInChI=1S/C13H17Cl2NO4S/c1-7(13(2,3)4)16-21(19,20)10-6-8(14)5-9(11(10)15)12(17)18/h5-7,16H,1-4H3,(H,17,18)
InChIKeyXDNYJDFRBWTFAV-UHFFFAOYSA-N
XLogP3.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,5-dichlorobenzoic acid
CID 43545481
2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655063
3,5-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 25042571
2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid
CID 62117802
2,5-dichloro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120585
5-(3,3-dimethylbutan-2-ylsulfamoyl)-2-hydroxybenzoic acid
CID 104827574
2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid
CID 64973993
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 43514550
2,5-dichloro-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225908
3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
CID 43514496
2,5-dichloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43514531
5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79236454

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid (CID 104827579) is 2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid is CC(NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl)C(C)(C)C.
What is the InChIKey of 2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid?
The InChIKey is XDNYJDFRBWTFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-7(13(2,3)4)16-21(19,20)10-6-8(14)5-9(11(10)15)12(17)18/h5-7,16H,1-4H3,(H,17,18).
What are the key properties of 2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid?
2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid has a molecular weight of 354.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 104827579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).