[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C21H21N3O4S — CID 9066760

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H21N3O4S/c1-14(20(26)23-16-10-8-15(12-22)9-11-16)28-21(27)17-6-4-5-7-18(17)29-13-19(25)24(2)3/h4-11,14H,13H2,1-3H3,(H,23,26)/t14-/m1/s1
InChIKeyOGDSLUQCTCIWGR-CQSZACIVSA-N
MW411.48 g/mol
LogP2.92
Rot. Bonds7

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 9066760) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID9066760
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H21N3O4S/c1-14(20(26)23-16-10-8-15(12-22)9-11-16)28-21(27)17-6-4-5-7-18(17)29-13-19(25)24(2)3/h4-11,14H,13H2,1-3H3,(H,23,26)/t14-/m1/s1
InChIKeyOGDSLUQCTCIWGR-CQSZACIVSA-N
XLogP2.92
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate 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-chloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066757
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 40986718
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062263
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066841
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062231
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062257
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7775371
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062254
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916372
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658426
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062276
(1-anilino-1-oxopropan-2-yl) 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 18076138

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 9066760) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is C[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is OGDSLUQCTCIWGR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14(20(26)23-16-10-8-15(12-22)9-11-16)28-21(27)17-6-4-5-7-18(17)29-13-19(25)24(2)3/h4-11,14H,13H2,1-3H3,(H,23,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 411.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 9066760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).