[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

C19H23N3O6S — CID 7519331

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C19H23N3O6S/c1-19(11-20,13-4-5-13)21-17(23)10-28-18(24)12-3-8-15(27-2)16(9-12)29(25,26)22-14-6-7-14/h3,8-9,13-14,22H,4-7,10H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeySOMPAOAWIJXSAA-LJQANCHMSA-N
MW421.48 g/mol
LogP1.10
Rot. Bonds9

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (PubChem CID 7519331) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
PubChem CID7519331
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C19H23N3O6S/c1-19(11-20,13-4-5-13)21-17(23)10-28-18(24)12-3-8-15(27-2)16(9-12)29(25,26)22-14-6-7-14/h3,8-9,13-14,22H,4-7,10H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeySOMPAOAWIJXSAA-LJQANCHMSA-N
XLogP1.10
TPSA134.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate with MolForge

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Related Compounds

2-methylprop-2-enyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 9380316
[2-oxo-2-(propylamino)ethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519308
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013431
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702678
[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519345
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611242
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715008
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702712
2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702853
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726040
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649995

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (CID 7519331) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The InChIKey is SOMPAOAWIJXSAA-LJQANCHMSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-19(11-20,13-4-5-13)21-17(23)10-28-18(24)12-3-8-15(27-2)16(9-12)29(25,26)22-14-6-7-14/h3,8-9,13-14,22H,4-7,10H2,1-2H3,(H,21,23)/t19-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate has a molecular weight of 421.48 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 7519331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).