[2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C18H19F2N3O5S — CID 26988206

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H19F2N3O5S/c1-22-10-12(29(26,27)23-7-2-3-8-23)9-15(22)18(25)28-11-16(24)21-17-13(19)5-4-6-14(17)20/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,21,24)
InChIKeyWRDBKFZRSVTROR-UHFFFAOYSA-N
MW427.43 g/mol
LogP1.88
Rot. Bonds6

About [2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

[2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 26988206) has the molecular formula C18H19F2N3O5S and a molecular weight of 427.43 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID26988206
Molecular FormulaC18H19F2N3O5S
Molecular Weight427.43 g/mol
Exact Mass427.10
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H19F2N3O5S/c1-22-10-12(29(26,27)23-7-2-3-8-23)9-15(22)18(25)28-11-16(24)21-17-13(19)5-4-6-14(17)20/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,21,24)
InChIKeyWRDBKFZRSVTROR-UHFFFAOYSA-N
XLogP1.88
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 26988315
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 16573010
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 38525470
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate
CID 2501169
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3952415
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720
[2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 18102843
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223
(2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55463542
1-methyl-N-[3-(propanoylamino)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55573958
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2508862

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 26988206) is [2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is WRDBKFZRSVTROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O5S/c1-22-10-12(29(26,27)23-7-2-3-8-23)9-15(22)18(25)28-11-16(24)21-17-13(19)5-4-6-14(17)20/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,21,24).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 427.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 26988206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).