methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate

C15H20N2O5S — CID 109026384

IUPACmethyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H20N2O5S/c1-22-15(19)11-2-4-12(5-3-11)16-8-6-14(18)17-13-7-9-23(20,21)10-13/h2-5,13,16H,6-10H2,1H3,(H,17,18)
InChIKeyAAWRLVZTURNJRV-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.58
Rot. Bonds6

About methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate

methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate (PubChem CID 109026384) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
PubChem CID109026384
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Namemethyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H20N2O5S/c1-22-15(19)11-2-4-12(5-3-11)16-8-6-14(18)17-13-7-9-23(20,21)10-13/h2-5,13,16H,6-10H2,1H3,(H,17,18)
InChIKeyAAWRLVZTURNJRV-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 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026383
methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate
CID 109031506
N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109026393
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate
CID 55365307
3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026399
methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109237228
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 3881341
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 51240360
3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026349

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate (CID 109026384) is methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate is COC(=O)c1ccc(NCCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate?
The InChIKey is AAWRLVZTURNJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-22-15(19)11-2-4-12(5-3-11)16-8-6-14(18)17-13-7-9-23(20,21)10-13/h2-5,13,16H,6-10H2,1H3,(H,17,18).
What are the key properties of methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate?
methyl 4-[[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 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109026384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).