methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate

C16H22N2O5S — CID 109026668

IUPACmethyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S/c1-18(12-8-10-24(21,22)11-12)15(19)7-9-17-14-6-4-3-5-13(14)16(20)23-2/h3-6,12,17H,7-11H2,1-2H3
InChIKeyCCNGDRVDTCNIPY-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.92
Rot. Bonds6

About methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate

methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate (PubChem CID 109026668) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
PubChem CID109026668
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Namemethyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S/c1-18(12-8-10-24(21,22)11-12)15(19)7-9-17-14-6-4-3-5-13(14)16(20)23-2/h3-6,12,17H,7-11H2,1-2H3
InChIKeyCCNGDRVDTCNIPY-UHFFFAOYSA-N
XLogP0.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-(2-ethoxyanilino)-N-methylpropanamide
CID 109026654
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
CID 109003544
3-(4-chloro-2-methoxy-5-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 109026706
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
CID 109028774
3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 109026665
methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 122157832
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602776
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(2,4,6-trimethylanilino)propanamide
CID 109026631
3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24679487
methyl 2-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]amino]benzoate
CID 78820382
N-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 134054053

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate (CID 109026668) is methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate is COC(=O)c1ccccc1NCCC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate?
The InChIKey is CCNGDRVDTCNIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-18(12-8-10-24(21,22)11-12)15(19)7-9-17-14-6-4-3-5-13(14)16(20)23-2/h3-6,12,17H,7-11H2,1-2H3.
What are the key properties of methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate?
methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate has a molecular weight of 354.43 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109026668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).