[(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate

C19H20N2O4S — CID 2609331

IUPAC[(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C#N)ccc1C
InChIInChI=1S/C19H20N2O4S/c1-4-21(17-8-6-5-7-9-17)26(23,24)18-12-16(11-10-14(18)2)19(22)25-15(3)13-20/h5-12,15H,4H2,1-3H3/t15-/m0/s1
InChIKeyJAVRVEWSMGZIKY-HNNXBMFYSA-N
MW372.45 g/mol
LogP3.28
Rot. Bonds6

About [(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate

[(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate (PubChem CID 2609331) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
PubChem CID2609331
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name[(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C#N)ccc1C
InChIInChI=1S/C19H20N2O4S/c1-4-21(17-8-6-5-7-9-17)26(23,24)18-12-16(11-10-14(18)2)19(22)25-15(3)13-20/h5-12,15H,4H2,1-3H3/t15-/m0/s1
InChIKeyJAVRVEWSMGZIKY-HNNXBMFYSA-N
XLogP3.28
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2404618
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609316
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609248
3-[ethyl(phenyl)sulfamoyl]-4-methyl-N-propylbenzamide
CID 18104844
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2715153
[2-(2-methoxyphenyl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 16535076
(2,4-dichlorophenyl)methyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2385677
[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505878
(5-acetyl-2-methoxyphenyl)methyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609242
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 16535088
[(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2617618
[(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598645

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate (CID 2609331) is [(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate is CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C#N)ccc1C.
What is the InChIKey of [(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is JAVRVEWSMGZIKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-4-21(17-8-6-5-7-9-17)26(23,24)18-12-16(11-10-14(18)2)19(22)25-15(3)13-20/h5-12,15H,4H2,1-3H3/t15-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
[(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 372.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 2609331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).