[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate

C15H19ClN2O5S — CID 3562938

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19ClN2O5S/c1-2-18(11-5-6-24(21,22)9-11)14(19)8-23-15(20)10-3-4-12(16)13(17)7-10/h3-4,7,11H,2,5-6,8-9,17H2,1H3
InChIKeyLMUVRXJUPIHWKA-UHFFFAOYSA-N
MW374.85 g/mol
LogP1.11
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 3562938) has the molecular formula C15H19ClN2O5S and a molecular weight of 374.85 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID3562938
Molecular FormulaC15H19ClN2O5S
Molecular Weight374.85 g/mol
Exact Mass374.07
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19ClN2O5S/c1-2-18(11-5-6-24(21,22)9-11)14(19)8-23-15(20)10-3-4-12(16)13(17)7-10/h3-4,7,11H,2,5-6,8-9,17H2,1H3
InChIKeyLMUVRXJUPIHWKA-UHFFFAOYSA-N
XLogP1.11
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-Morpholin-4-yl-2-oxoethyl) 3-amino-4-chlorobenzoate
CID 2097201
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
4-[(4-Chlorobenzoyl)(3-methylphenyl)amino]-1,1-dioxidotetrahydro-3-thienyl 4-chlorobenzoate
CID 2857205
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2999002
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 3347965
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate
CID 3467731
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 4141016
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 4272444
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 4832398
[2-[Benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 4881963
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 4391676
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-acetamidobenzoate
CID 16303363

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 3562938) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate is CCN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is LMUVRXJUPIHWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O5S/c1-2-18(11-5-6-24(21,22)9-11)14(19)8-23-15(20)10-3-4-12(16)13(17)7-10/h3-4,7,11H,2,5-6,8-9,17H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 374.85 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 3562938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).