[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate

C22H26N2O5S — CID 4881963

IUPAC[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H26N2O5S/c1-23(2)19-10-6-9-18(13-19)22(26)29-15-21(25)24(14-17-7-4-3-5-8-17)20-11-12-30(27,28)16-20/h3-10,13,20H,11-12,14-16H2,1-2H3
InChIKeyVGVDIQCIMMFJNB-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.13
Rot. Bonds7

About [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate

[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 4881963) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID4881963
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H26N2O5S/c1-23(2)19-10-6-9-18(13-19)22(26)29-15-21(25)24(14-17-7-4-3-5-8-17)20-11-12-30(27,28)16-20/h3-10,13,20H,11-12,14-16H2,1-2H3
InChIKeyVGVDIQCIMMFJNB-UHFFFAOYSA-N
XLogP2.13
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate with MolForge

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Related Compounds

[2-Oxo-2-(pentan-2-ylamino)ethyl] 3-(methanesulfonamido)benzoate
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(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(dimethylamino)benzoate
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[2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2431124
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2538579
4-[(4-Chlorobenzoyl)(3-methylphenyl)amino]-1,1-dioxidotetrahydro-3-thienyl 4-chlorobenzoate
CID 2857205
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 2997824
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate
CID 2998312
3-(Methanesulfonamido)benzoic acid [1-[4-(4-morpholinyl)anilino]-1-oxopropan-2-yl] ester
CID 2998821
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 3477046
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3562938

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate (CID 4881963) is [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is VGVDIQCIMMFJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-23(2)19-10-6-9-18(13-19)22(26)29-15-21(25)24(14-17-7-4-3-5-8-17)20-11-12-30(27,28)16-20/h3-10,13,20H,11-12,14-16H2,1-2H3.
What are the key properties of [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 430.53 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 4881963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).