cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate

C10H9ClN2O4S — CID 9331722

IUPACcyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC#N)ccc1Cl
InChIInChI=1S/C10H9ClN2O4S/c1-13-18(15,16)9-6-7(2-3-8(9)11)10(14)17-5-4-12/h2-3,6,13H,5H2,1H3
InChIKeyQASXRWGSMNRUPZ-UHFFFAOYSA-N
MW288.71 g/mol
LogP0.93
Rot. Bonds4

About cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate

cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 9331722) has the molecular formula C10H9ClN2O4S and a molecular weight of 288.71 g/mol. Its IUPAC name is cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Namecyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID9331722
Molecular FormulaC10H9ClN2O4S
Molecular Weight288.71 g/mol
Exact Mass288.00
IUPAC Namecyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC#N)ccc1Cl
InChIInChI=1S/C10H9ClN2O4S/c1-13-18(15,16)9-6-7(2-3-8(9)11)10(14)17-5-4-12/h2-3,6,13H,5H2,1H3
InChIKeyQASXRWGSMNRUPZ-UHFFFAOYSA-N
XLogP0.93
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823635
2-chloroprop-2-enyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 27027293
phenacyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823753
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823745
(2-anilino-2-oxoethyl) 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823722
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823612
2-(4-fluorophenoxy)ethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331974
4-chloro-N-methyl-3-(methylsulfamoyl)benzamide
CID 19394
[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823723
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823626
oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 42915424

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate (CID 9331722) is cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC#N)ccc1Cl.
What is the InChIKey of cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is QASXRWGSMNRUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4S/c1-13-18(15,16)9-6-7(2-3-8(9)11)10(14)17-5-4-12/h2-3,6,13H,5H2,1H3.
What are the key properties of cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate?
cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 288.71 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 9331722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).