[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C19H21F2N3O6S — CID 26988315

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H21F2N3O6S/c1-23-11-15(31(27,28)24-8-2-3-9-24)10-16(23)18(26)29-12-17(25)22-13-4-6-14(7-5-13)30-19(20)21/h4-7,10-11,19H,2-3,8-9,12H2,1H3,(H,22,25)
InChIKeyIPKDFNWEMUBTCV-UHFFFAOYSA-N
MW457.46 g/mol
LogP2.21
Rot. Bonds8

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 26988315) has the molecular formula C19H21F2N3O6S and a molecular weight of 457.46 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID26988315
Molecular FormulaC19H21F2N3O6S
Molecular Weight457.46 g/mol
Exact Mass457.11
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H21F2N3O6S/c1-23-11-15(31(27,28)24-8-2-3-9-24)10-16(23)18(26)29-12-17(25)22-13-4-6-14(7-5-13)30-19(20)21/h4-7,10-11,19H,2-3,8-9,12H2,1H3,(H,22,25)
InChIKeyIPKDFNWEMUBTCV-UHFFFAOYSA-N
XLogP2.21
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 38525470
[2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 26988206
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30656702
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 16573010
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 16526287
4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 53087324
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methylbenzoate
CID 2563126
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502558
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methoxybenzoate
CID 18776815
[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 31842656
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 26988315) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is IPKDFNWEMUBTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O6S/c1-23-11-15(31(27,28)24-8-2-3-9-24)10-16(23)18(26)29-12-17(25)22-13-4-6-14(7-5-13)30-19(20)21/h4-7,10-11,19H,2-3,8-9,12H2,1H3,(H,22,25).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 457.46 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 26988315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).