[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate

C16H22N2O7S2 — CID 41153210

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1NS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O7S2/c1-3-18(12-8-9-27(23,24)11-12)15(19)10-25-16(20)13-6-4-5-7-14(13)17-26(2,21)22/h4-7,12,17H,3,8-11H2,1-2H3/t12-/m1/s1
InChIKeyWGHODQVBXORWCF-GFCCVEGCSA-N
MW418.49 g/mol
LogP0.25
Rot. Bonds7

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate (PubChem CID 41153210) has the molecular formula C16H22N2O7S2 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
PubChem CID41153210
Molecular FormulaC16H22N2O7S2
Molecular Weight418.49 g/mol
Exact Mass418.09
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1NS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O7S2/c1-3-18(12-8-9-27(23,24)11-12)15(19)10-25-16(20)13-6-4-5-7-14(13)17-26(2,21)22/h4-7,12,17H,3,8-11H2,1-2H3/t12-/m1/s1
InChIKeyWGHODQVBXORWCF-GFCCVEGCSA-N
XLogP0.25
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602776
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543130
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
CID 109003544
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 8013835
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132964
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 42898704
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4261136
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate (CID 41153210) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate is CCN(C(=O)COC(=O)c1ccccc1NS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The InChIKey is WGHODQVBXORWCF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N2O7S2/c1-3-18(12-8-9-27(23,24)11-12)15(19)10-25-16(20)13-6-4-5-7-14(13)17-26(2,21)22/h4-7,12,17H,3,8-11H2,1-2H3/t12-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate has a molecular weight of 418.49 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate is sourced from PubChem (CID 41153210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).