[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate

C20H22N2O6S2 — CID 3297690

IUPAC[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H22N2O6S2/c23-17(18-7-4-12-29-18)8-9-20(25)28-14-19(24)21-15-5-3-6-16(13-15)30(26,27)22-10-1-2-11-22/h3-7,12-13H,1-2,8-11,14H2,(H,21,24)
InChIKeyIZRRRPMDWOXHTJ-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.68
Rot. Bonds9

About [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 3297690) has the molecular formula C20H22N2O6S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID3297690
Molecular FormulaC20H22N2O6S2
Molecular Weight450.54 g/mol
Exact Mass450.09
IUPAC Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H22N2O6S2/c23-17(18-7-4-12-29-18)8-9-20(25)28-14-19(24)21-15-5-3-6-16(13-15)30(26,27)22-10-1-2-11-22/h3-7,12-13H,1-2,8-11,14H2,(H,21,24)
InChIKeyIZRRRPMDWOXHTJ-UHFFFAOYSA-N
XLogP2.68
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 4967233
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-phenylpropanoate
CID 7654688
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-thiophen-2-ylprop-2-enoate
CID 3342302
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-cyclopentylacetate
CID 7722486
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-cyclohexylacetate
CID 35776383
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 6530820
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891018
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 4831106
4-(5-chlorothiophen-2-yl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 17427305
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate
CID 16523259
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
(4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate
CID 7700197

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 3297690) is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is IZRRRPMDWOXHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S2/c23-17(18-7-4-12-29-18)8-9-20(25)28-14-19(24)21-15-5-3-6-16(13-15)30(26,27)22-10-1-2-11-22/h3-7,12-13H,1-2,8-11,14H2,(H,21,24).
What are the key properties of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 450.54 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 3297690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).