[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

C19H26N2O7S2 — CID 3397034

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O7S2/c1-2-21(16-8-11-29(24,25)14-16)18(22)13-28-19(23)15-6-5-7-17(12-15)30(26,27)20-9-3-4-10-20/h5-7,12,16H,2-4,8-11,13-14H2,1H3
InChIKeyMFHPRYCXXKZGEM-UHFFFAOYSA-N
MW458.56 g/mol
LogP0.66
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3397034) has the molecular formula C19H26N2O7S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3397034
Molecular FormulaC19H26N2O7S2
Molecular Weight458.56 g/mol
Exact Mass458.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O7S2/c1-2-21(16-8-11-29(24,25)14-16)18(22)13-28-19(23)15-6-5-7-17(12-15)30(26,27)20-9-3-4-10-20/h5-7,12,16H,2-4,8-11,13-14H2,1H3
InChIKeyMFHPRYCXXKZGEM-UHFFFAOYSA-N
XLogP0.66
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 26004731
[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-chlorobenzoate
CID 55320016
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518722
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543130
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 3991647
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 25348410
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 40774867
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3947537
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511507
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7260123

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 3397034) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is MFHPRYCXXKZGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O7S2/c1-2-21(16-8-11-29(24,25)14-16)18(22)13-28-19(23)15-6-5-7-17(12-15)30(26,27)20-9-3-4-10-20/h5-7,12,16H,2-4,8-11,13-14H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 458.56 g/mol, XLogP of 0.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3397034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).