[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate

C20H22N2O7S2 — CID 41144633

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
SMILESCN(C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H22N2O7S2/c1-22(17-11-12-30(25,26)14-17)19(23)13-29-20(24)15-7-9-18(10-8-15)31(27,28)21-16-5-3-2-4-6-16/h2-10,17,21H,11-14H2,1H3/t17-/m0/s1
InChIKeyADSIQENSZIWKOC-KRWDZBQOSA-N
MW466.54 g/mol
LogP1.29
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate (PubChem CID 41144633) has the molecular formula C20H22N2O7S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
PubChem CID41144633
Molecular FormulaC20H22N2O7S2
Molecular Weight466.54 g/mol
Exact Mass466.09
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
SMILESCN(C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H22N2O7S2/c1-22(17-11-12-30(25,26)14-17)19(23)13-29-20(24)15-7-9-18(10-8-15)31(27,28)21-16-5-3-2-4-6-16/h2-10,17,21H,11-14H2,1H3/t17-/m0/s1
InChIKeyADSIQENSZIWKOC-KRWDZBQOSA-N
XLogP1.29
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4314034
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 2607590
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 25348410
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 42970393
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4538293
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 5134968
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 43031852
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985835
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate (CID 41144633) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate is CN(C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The InChIKey is ADSIQENSZIWKOC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O7S2/c1-22(17-11-12-30(25,26)14-17)19(23)13-29-20(24)15-7-9-18(10-8-15)31(27,28)21-16-5-3-2-4-6-16/h2-10,17,21H,11-14H2,1H3/t17-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate has a molecular weight of 466.54 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate is sourced from PubChem (CID 41144633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).