methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate

C20H21NO6S — CID 7763982

IUPACmethyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21NO6S/c1-26-20(23)17-9-5-6-10-18(17)27-13-19(22)21(15-7-3-2-4-8-15)16-11-12-28(24,25)14-16/h2-10,16H,11-14H2,1H3/t16-/m0/s1
InChIKeyLZMBNIOGSSRKPW-INIZCTEOSA-N
MW403.46 g/mol
LogP2.07
Rot. Bonds6

About methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate

methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate (PubChem CID 7763982) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate
PubChem CID7763982
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Namemethyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21NO6S/c1-26-20(23)17-9-5-6-10-18(17)27-13-19(22)21(15-7-3-2-4-8-15)16-11-12-28(24,25)14-16/h2-10,16H,11-14H2,1H3/t16-/m0/s1
InChIKeyLZMBNIOGSSRKPW-INIZCTEOSA-N
XLogP2.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-phenylacetamide
CID 7817842
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 78638364
5-chloro-2-[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethoxy]-N-phenylbenzamide
CID 24578752
2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7503891
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354
2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8009492
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7816188
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867468
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 42985689
2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7818841
2-(2-chloro-4-cyanophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8977173

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate (CID 7763982) is methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate is COC(=O)c1ccccc1OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate?
The InChIKey is LZMBNIOGSSRKPW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-26-20(23)17-9-5-6-10-18(17)27-13-19(22)21(15-7-3-2-4-8-15)16-11-12-28(24,25)14-16/h2-10,16H,11-14H2,1H3/t16-/m0/s1.
What are the key properties of methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate?
methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate has a molecular weight of 403.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 7763982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).