2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid

C12H12Cl2N2O4S — CID 60950771

IUPAC2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
SMILESCCN(CCC#N)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C12H12Cl2N2O4S/c1-2-16(5-3-4-15)21(19,20)10-7-8(13)6-9(11(10)14)12(17)18/h6-7H,2-3,5H2,1H3,(H,17,18)
InChIKeyUFLBXOXJJRSNKO-UHFFFAOYSA-N
MW351.21 g/mol
LogP2.62
Rot. Bonds6

About 2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid

2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid (PubChem CID 60950771) has the molecular formula C12H12Cl2N2O4S and a molecular weight of 351.21 g/mol. Its IUPAC name is 2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
PubChem CID60950771
Molecular FormulaC12H12Cl2N2O4S
Molecular Weight351.21 g/mol
Exact Mass349.99
IUPAC Name2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
SMILESCCN(CCC#N)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C12H12Cl2N2O4S/c1-2-16(5-3-4-15)21(19,20)10-7-8(13)6-9(11(10)14)12(17)18/h6-7H,2-3,5H2,1H3,(H,17,18)
InChIKeyUFLBXOXJJRSNKO-UHFFFAOYSA-N
XLogP2.62
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid
CID 43268489
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82874481
4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61138325
5-chloro-3-[ethyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzoic acid
CID 61446481
5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
CID 82891296
2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985502
2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 80708752
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
3-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 103101580
5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 61139848
4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 60951093

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid?
The IUPAC name of 2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid (CID 60950771) is 2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid is CCN(CCC#N)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid?
The InChIKey is UFLBXOXJJRSNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O4S/c1-2-16(5-3-4-15)21(19,20)10-7-8(13)6-9(11(10)14)12(17)18/h6-7H,2-3,5H2,1H3,(H,17,18).
What are the key properties of 2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid?
2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid has a molecular weight of 351.21 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 60950771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).