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

C18H23ClN2O6S — CID 18204404

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C18H23ClN2O6S/c19-15-4-3-12(8-16(15)20)18(23)27-10-17(22)21(9-14-2-1-6-26-14)13-5-7-28(24,25)11-13/h3-4,8,13-14H,1-2,5-7,9-11,20H2
InChIKeyOBHSNKGNWRDXES-UHFFFAOYSA-N
MW430.91 g/mol
LogP1.27
Rot. Bonds6

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

[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 18204404) has the molecular formula C18H23ClN2O6S and a molecular weight of 430.91 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID18204404
Molecular FormulaC18H23ClN2O6S
Molecular Weight430.91 g/mol
Exact Mass430.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C18H23ClN2O6S/c19-15-4-3-12(8-16(15)20)18(23)27-10-17(22)21(9-14-2-1-6-26-14)13-5-7-28(24,25)11-13/h3-4,8,13-14H,1-2,5-7,9-11,20H2
InChIKeyOBHSNKGNWRDXES-UHFFFAOYSA-N
XLogP1.27
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 51565389
2-(4-benzoylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 26918260
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-phenylphenoxy)acetamide
CID 41312184
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 60500255
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841756
3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769759
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 46790068
3-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95150130
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 18204404) is [2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is OBHSNKGNWRDXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O6S/c19-15-4-3-12(8-16(15)20)18(23)27-10-17(22)21(9-14-2-1-6-26-14)13-5-7-28(24,25)11-13/h3-4,8,13-14H,1-2,5-7,9-11,20H2.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 430.91 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 18204404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).