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

C15H20N2O5S — CID 108989838

IUPACmethyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
SMILESCCN(C(=O)Nc1ccc(C(=O)OC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S/c1-3-17(13-8-9-23(20,21)10-13)15(19)16-12-6-4-11(5-7-12)14(18)22-2/h4-7,13H,3,8-10H2,1-2H3,(H,16,19)
InChIKeyIBBAWDKNUYAGJD-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.51
Rot. Bonds4

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

methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate (PubChem CID 108989838) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
PubChem CID108989838
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Namemethyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
SMILESCCN(C(=O)Nc1ccc(C(=O)OC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S/c1-3-17(13-8-9-23(20,21)10-13)15(19)16-12-6-4-11(5-7-12)14(18)22-2/h4-7,13H,3,8-10H2,1-2H3,(H,16,19)
InChIKeyIBBAWDKNUYAGJD-UHFFFAOYSA-N
XLogP1.51
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108950182
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
CID 109001862
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea
CID 108886793
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(9H-fluoren-2-yl)urea
CID 131908673
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea
CID 97454774
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989871
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate (CID 108989838) is methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate is CCN(C(=O)Nc1ccc(C(=O)OC)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate?
The InChIKey is IBBAWDKNUYAGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-3-17(13-8-9-23(20,21)10-13)15(19)16-12-6-4-11(5-7-12)14(18)22-2/h4-7,13H,3,8-10H2,1-2H3,(H,16,19).
What are the key properties of methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate?
methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate has a molecular weight of 340.40 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate is sourced from PubChem (CID 108989838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).