2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid

C12H15Cl2NO4S — CID 29030781

IUPAC2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid
SMILESCCC(CC)NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C12H15Cl2NO4S/c1-3-7(4-2)15-20(18,19)9-6-5-8(13)10(11(9)14)12(16)17/h5-7,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyZCRWKSBDVWWGJF-UHFFFAOYSA-N
MW340.23 g/mol
LogP3.16
Rot. Bonds6

About 2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid

2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid (PubChem CID 29030781) has the molecular formula C12H15Cl2NO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is 2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid
PubChem CID29030781
Molecular FormulaC12H15Cl2NO4S
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Name2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid
SMILESCCC(CC)NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C12H15Cl2NO4S/c1-3-7(4-2)15-20(18,19)9-6-5-8(13)10(11(9)14)12(16)17/h5-7,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyZCRWKSBDVWWGJF-UHFFFAOYSA-N
XLogP3.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dichloro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 61066776
2,6-dichloro-3-(2-hydroxypropylsulfamoyl)benzoic acid
CID 43499058
3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid
CID 16771513
2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid
CID 62668420
3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid
CID 43274410
2,6-dichloro-3-(cyclopentylmethylsulfamoyl)benzoic acid
CID 43317193
3-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2,6-dichlorobenzoic acid
CID 61218847
2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43140748
4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216345
2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid
CID 65277506
2,6-dichloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263300
N-(1-bromobutan-2-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089775

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid?
The IUPAC name of 2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid (CID 29030781) is 2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid is CCC(CC)NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid?
The InChIKey is ZCRWKSBDVWWGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4S/c1-3-7(4-2)15-20(18,19)9-6-5-8(13)10(11(9)14)12(16)17/h5-7,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid?
2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid has a molecular weight of 340.23 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 29030781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).