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

C15H20N2O5S — CID 109026383

IUPACmethyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H20N2O5S/c1-22-15(19)11-3-2-4-12(9-11)16-7-5-14(18)17-13-6-8-23(20,21)10-13/h2-4,9,13,16H,5-8,10H2,1H3,(H,17,18)
InChIKeyYZRSNCDFBKHIHV-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.58
Rot. Bonds6

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

methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate (PubChem CID 109026383) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
PubChem CID109026383
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Namemethyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H20N2O5S/c1-22-15(19)11-3-2-4-12(9-11)16-7-5-14(18)17-13-6-8-23(20,21)10-13/h2-4,9,13,16H,5-8,10H2,1H3,(H,17,18)
InChIKeyYZRSNCDFBKHIHV-UHFFFAOYSA-N
XLogP0.58
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026399
methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109285220
methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]amino]benzoate
CID 108993498
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109309271
3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide
CID 51240327
3-(3-acetylanilino)-N-cyclohexylpropanamide
CID 109014054
3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026349
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate
CID 8639967
3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026419
N-(3-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51718598
N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109026393

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate (CID 109026383) is methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate is COC(=O)c1cccc(NCCC(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate?
The InChIKey is YZRSNCDFBKHIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-22-15(19)11-3-2-4-12(9-11)16-7-5-14(18)17-13-6-8-23(20,21)10-13/h2-4,9,13,16H,5-8,10H2,1H3,(H,17,18).
What are the key properties of methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate?
methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate has a molecular weight of 340.40 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109026383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).