[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C21H26N2O7S2 — CID 55317019

IUPAC[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C21H26N2O7S2/c1-14-4-6-18(7-5-14)32(28,29)22-11-21(25)30-12-20(24)19-10-15(2)23(16(19)3)17-8-9-31(26,27)13-17/h4-7,10,17,22H,8-9,11-13H2,1-3H3
InChIKeyFZBLMLFMCADHIY-UHFFFAOYSA-N
MW482.58 g/mol
LogP1.48
Rot. Bonds8

About [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 55317019) has the molecular formula C21H26N2O7S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID55317019
Molecular FormulaC21H26N2O7S2
Molecular Weight482.58 g/mol
Exact Mass482.12
IUPAC Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C21H26N2O7S2/c1-14-4-6-18(7-5-14)32(28,29)22-11-21(25)30-12-20(24)19-10-15(2)23(16(19)3)17-8-9-31(26,27)13-17/h4-7,10,17,22H,8-9,11-13H2,1-3H3
InChIKeyFZBLMLFMCADHIY-UHFFFAOYSA-N
XLogP1.48
TPSA128.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839575
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 43040881
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate
CID 55315559
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797675
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759490
4-O-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851556
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51193171
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 7775591
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 42987089
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42903932
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 29462459
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 42932671

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 55317019) is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)cc1.
What is the InChIKey of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is FZBLMLFMCADHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S2/c1-14-4-6-18(7-5-14)32(28,29)22-11-21(25)30-12-20(24)19-10-15(2)23(16(19)3)17-8-9-31(26,27)13-17/h4-7,10,17,22H,8-9,11-13H2,1-3H3.
What are the key properties of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 482.58 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 55317019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).