1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate

C12H13ClN2O4S — CID 46792457

IUPAC1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCC(C#N)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C12H13ClN2O4S/c1-8(7-14)19-12(16)10-6-9(4-5-11(10)13)20(17,18)15(2)3/h4-6,8H,1-3H3
InChIKeyOTIGKBXKDQAFMG-UHFFFAOYSA-N
MW316.77 g/mol
LogP1.66
Rot. Bonds4

About 1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate

1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 46792457) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is 1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID46792457
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCC(C#N)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C12H13ClN2O4S/c1-8(7-14)19-12(16)10-6-9(4-5-11(10)13)20(17,18)15(2)3/h4-6,8H,1-3H3
InChIKeyOTIGKBXKDQAFMG-UHFFFAOYSA-N
XLogP1.66
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510116
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878742
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524474
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523838
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2635372
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55557986
[1-(dimethylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 55390184
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
CID 9383346
(3-chlorophenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878758
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 18075378

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of 1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 46792457) is 1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate is CC(C#N)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl.
What is the InChIKey of 1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is OTIGKBXKDQAFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-8(7-14)19-12(16)10-6-9(4-5-11(10)13)20(17,18)15(2)3/h4-6,8H,1-3H3.
What are the key properties of 1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 316.77 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 46792457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).