2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid

C11H10Cl2N2O4S — CID 62668420

IUPAC2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid
SMILESCC(C#N)CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C11H10Cl2N2O4S/c1-6(4-14)5-15-20(18,19)8-3-2-7(12)9(10(8)13)11(16)17/h2-3,6,15H,5H2,1H3,(H,16,17)
InChIKeySGECLBPCMIJIHL-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.13
Rot. Bonds5

About 2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid

2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid (PubChem CID 62668420) has the molecular formula C11H10Cl2N2O4S and a molecular weight of 337.18 g/mol. Its IUPAC name is 2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid
PubChem CID62668420
Molecular FormulaC11H10Cl2N2O4S
Molecular Weight337.18 g/mol
Exact Mass335.97
IUPAC Name2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid
SMILESCC(C#N)CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C11H10Cl2N2O4S/c1-6(4-14)5-15-20(18,19)8-3-2-7(12)9(10(8)13)11(16)17/h2-3,6,15H,5H2,1H3,(H,16,17)
InChIKeySGECLBPCMIJIHL-UHFFFAOYSA-N
XLogP2.13
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-3-(2-hydroxypropylsulfamoyl)benzoic acid
CID 43499058
2,6-dichloro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 61066776
2-chloro-5-cyano-N-(2-cyanopropyl)benzenesulfonamide
CID 80704391
2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid
CID 29030781
3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid
CID 16771513
3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid
CID 62668422
2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
CID 62653496
2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid
CID 65277506
2,6-dichloro-3-(5-hydroxypentylsulfamoyl)benzoic acid
CID 107316637
2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43140764
5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62666189
2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid
CID 62666374

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid?
The IUPAC name of 2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid (CID 62668420) is 2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid?
The canonical SMILES for 2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid is CC(C#N)CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid?
The InChIKey is SGECLBPCMIJIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O4S/c1-6(4-14)5-15-20(18,19)8-3-2-7(12)9(10(8)13)11(16)17/h2-3,6,15H,5H2,1H3,(H,16,17).
What are the key properties of 2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid?
2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid has a molecular weight of 337.18 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid is sourced from PubChem (CID 62668420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).