[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

C19H27N3O7S2 — CID 6600704

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H27N3O7S2/c1-21(2)31(27,28)15-5-6-17(22-8-3-4-9-22)16(11-15)19(24)29-12-18(23)20-14-7-10-30(25,26)13-14/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H,20,23)/t14-/m0/s1
InChIKeyWNGHGOIXVRLHSR-AWEZNQCLSA-N
MW473.57 g/mol
LogP-0.00
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 6600704) has the molecular formula C19H27N3O7S2 and a molecular weight of 473.57 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
PubChem CID6600704
Molecular FormulaC19H27N3O7S2
Molecular Weight473.57 g/mol
Exact Mass473.13
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H27N3O7S2/c1-21(2)31(27,28)15-5-6-17(22-8-3-4-9-22)16(11-15)19(24)29-12-18(23)20-14-7-10-30(25,26)13-14/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H,20,23)/t14-/m0/s1
InChIKeyWNGHGOIXVRLHSR-AWEZNQCLSA-N
XLogP-0.00
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate with MolForge

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Related Compounds

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 42970985
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41144202
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 43027310
2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxy-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16545352
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 7883894
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543719
(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 2626484
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976303
(3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 31878076
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (CID 6600704) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The InChIKey is WNGHGOIXVRLHSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N3O7S2/c1-21(2)31(27,28)15-5-6-17(22-8-3-4-9-22)16(11-15)19(24)29-12-18(23)20-14-7-10-30(25,26)13-14/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H,20,23)/t14-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 473.57 g/mol, XLogP of -0.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 6600704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).