[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate

C17H24N2O7S2 — CID 26006717

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)NC)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O7S2/c1-4-19(14-8-9-27(22,23)11-14)16(20)12(2)26-17(21)13-6-5-7-15(10-13)28(24,25)18-3/h5-7,10,12,14,18H,4,8-9,11H2,1-3H3/t12-,14+/m0/s1
InChIKeyFHCJVPAIDINIBJ-GXTWGEPZSA-N
MW432.52 g/mol
LogP0.18
Rot. Bonds7

About [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (PubChem CID 26006717) has the molecular formula C17H24N2O7S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
PubChem CID26006717
Molecular FormulaC17H24N2O7S2
Molecular Weight432.52 g/mol
Exact Mass432.10
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)NC)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O7S2/c1-4-19(14-8-9-27(22,23)11-14)16(20)12(2)26-17(21)13-6-5-7-15(10-13)28(24,25)18-3/h5-7,10,12,14,18H,4,8-9,11H2,1-3H3/t12-,14+/m0/s1
InChIKeyFHCJVPAIDINIBJ-GXTWGEPZSA-N
XLogP0.18
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 45353714
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 26004731
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959176
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4314034
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 26004725
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761487
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985511
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 55424566

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (CID 26006717) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is CCN(C(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)NC)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The InChIKey is FHCJVPAIDINIBJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H24N2O7S2/c1-4-19(14-8-9-27(22,23)11-14)16(20)12(2)26-17(21)13-6-5-7-15(10-13)28(24,25)18-3/h5-7,10,12,14,18H,4,8-9,11H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate has a molecular weight of 432.52 g/mol, XLogP of 0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 26006717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).