[(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

C12H14N2O5S — CID 7974456

IUPAC[(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C#N)ccc1OC
InChIInChI=1S/C12H14N2O5S/c1-8(7-13)19-12(15)9-4-5-10(18-3)11(6-9)20(16,17)14-2/h4-6,8,14H,1-3H3/t8-/m0/s1
InChIKeySHKIEPOPVHWQBF-QMMMGPOBSA-N
MW298.32 g/mol
LogP0.67
Rot. Bonds5

About [(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

[(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (PubChem CID 7974456) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
PubChem CID7974456
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name[(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C#N)ccc1OC
InChIInChI=1S/C12H14N2O5S/c1-8(7-13)19-12(15)9-4-5-10(18-3)11(6-9)20(16,17)14-2/h4-6,8,14H,1-3H3/t8-/m0/s1
InChIKeySHKIEPOPVHWQBF-QMMMGPOBSA-N
XLogP0.67
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 31093144
[(1S)-1-cyanoethyl] 4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 31093140
1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501215
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974481
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55546419
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 8988403
5-(hydrazinecarbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 45373547
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974492
4-methoxy-3-(methylsulfamoyl)-N-[(2R)-pentan-2-yl]benzamide
CID 40742236
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 9475068
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46811348

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (CID 7974456) is [(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C#N)ccc1OC.
What is the InChIKey of [(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The InChIKey is SHKIEPOPVHWQBF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-8(7-13)19-12(15)9-4-5-10(18-3)11(6-9)20(16,17)14-2/h4-6,8,14H,1-3H3/t8-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
[(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate has a molecular weight of 298.32 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7974456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).