[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate

C22H26N2O7S2 — CID 25348410

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCCN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N2O7S2/c1-3-24(19-11-12-32(27,28)15-19)21(25)14-31-22(26)17-5-4-6-18(13-17)23-33(29,30)20-9-7-16(2)8-10-20/h4-10,13,19,23H,3,11-12,14-15H2,1-2H3/t19-/m1/s1
InChIKeyUNMYTKYNKBSBAX-LJQANCHMSA-N
MW494.59 g/mol
LogP1.99
Rot. Bonds8

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 25348410) has the molecular formula C22H26N2O7S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate
PubChem CID25348410
Molecular FormulaC22H26N2O7S2
Molecular Weight494.59 g/mol
Exact Mass494.12
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCCN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N2O7S2/c1-3-24(19-11-12-32(27,28)15-19)21(25)14-31-22(26)17-5-4-6-18(13-17)23-33(29,30)20-9-7-16(2)8-10-20/h4-10,13,19,23H,3,11-12,14-15H2,1-2H3/t19-/m1/s1
InChIKeyUNMYTKYNKBSBAX-LJQANCHMSA-N
XLogP1.99
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543130
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 27201338
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3397034
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16563833
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518722
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 41144633
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511507
[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
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 3991647
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55936859

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate (CID 25348410) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate is CCN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is UNMYTKYNKBSBAX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N2O7S2/c1-3-24(19-11-12-32(27,28)15-19)21(25)14-31-22(26)17-5-4-6-18(13-17)23-33(29,30)20-9-7-16(2)8-10-20/h4-10,13,19,23H,3,11-12,14-15H2,1-2H3/t19-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 494.59 g/mol, XLogP of 1.99, 8 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] 3-[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 25348410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).