[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate

C21H20N2O5S — CID 8018452

IUPAC[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H20N2O5S/c22-12-16-6-8-18(9-7-16)21(25)28-14-20(24)23(13-17-4-2-1-3-5-17)19-10-11-29(26,27)15-19/h1-9,19H,10-11,13-15H2/t19-/m0/s1
InChIKeyCYBXUPNBTYYAFB-IBGZPJMESA-N
MW412.47 g/mol
LogP1.93
Rot. Bonds6

About [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate

[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 8018452) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID8018452
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H20N2O5S/c22-12-16-6-8-18(9-7-16)21(25)28-14-20(24)23(13-17-4-2-1-3-5-17)19-10-11-29(26,27)15-19/h1-9,19H,10-11,13-15H2/t19-/m0/s1
InChIKeyCYBXUPNBTYYAFB-IBGZPJMESA-N
XLogP1.93
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4840651
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703051
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 41409699
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648635
4-O-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851681
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385911
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 41489084
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 2607590
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564690
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate
CID 7705308

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate (CID 8018452) is [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is CYBXUPNBTYYAFB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O5S/c22-12-16-6-8-18(9-7-16)21(25)28-14-20(24)23(13-17-4-2-1-3-5-17)19-10-11-29(26,27)15-19/h1-9,19H,10-11,13-15H2/t19-/m0/s1.
What are the key properties of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate?
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 412.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 8018452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).