[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

C20H21NO5S2 — CID 8665399

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H21NO5S2/c1-14-5-4-6-15(11-14)21-19(22)12-26-20(23)17-7-2-3-8-18(17)27-16-9-10-28(24,25)13-16/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyIJGPTOFLMOHEPS-INIZCTEOSA-N
MW419.52 g/mol
LogP3.07
Rot. Bonds6

About [2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (PubChem CID 8665399) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
PubChem CID8665399
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H21NO5S2/c1-14-5-4-6-15(11-14)21-19(22)12-26-20(23)17-7-2-3-8-18(17)27-16-9-10-28(24,25)13-16/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyIJGPTOFLMOHEPS-INIZCTEOSA-N
XLogP3.07
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]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

[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665412
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665688
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665647
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665664
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665513
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide
CID 41142434
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
[2-(3-methylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624326
cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665331
naphthalen-1-ylmethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665444
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide
CID 25481443
[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832689

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (CID 8665399) is [2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is Cc1cccc(NC(=O)COC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The InChIKey is IJGPTOFLMOHEPS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-14-5-4-6-15(11-14)21-19(22)12-26-20(23)17-7-2-3-8-18(17)27-16-9-10-28(24,25)13-16/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate has a molecular weight of 419.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is sourced from PubChem (CID 8665399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).