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

C21H25F2N3O6S — CID 38525470

IUPAC[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H25F2N3O6S/c1-25-13-17(33(29,30)26-10-2-3-11-26)12-18(25)20(28)31-14-19(27)24-9-8-15-4-6-16(7-5-15)32-21(22)23/h4-7,12-13,21H,2-3,8-11,14H2,1H3,(H,24,27)
InChIKeyXRHRKQYVNZVMGR-UHFFFAOYSA-N
MW485.51 g/mol
LogP1.93
Rot. Bonds10

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

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 38525470) has the molecular formula C21H25F2N3O6S and a molecular weight of 485.51 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID38525470
Molecular FormulaC21H25F2N3O6S
Molecular Weight485.51 g/mol
Exact Mass485.14
IUPAC Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H25F2N3O6S/c1-25-13-17(33(29,30)26-10-2-3-11-26)12-18(25)20(28)31-14-19(27)24-9-8-15-4-6-16(7-5-15)32-21(22)23/h4-7,12-13,21H,2-3,8-11,14H2,1H3,(H,24,27)
InChIKeyXRHRKQYVNZVMGR-UHFFFAOYSA-N
XLogP1.93
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 26988206
[2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 18102843
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 55397568
1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide
CID 46409954
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 26574095
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 9019272
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198602
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 134029023
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387185
(2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55463542

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 38525470) is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is XRHRKQYVNZVMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O6S/c1-25-13-17(33(29,30)26-10-2-3-11-26)12-18(25)20(28)31-14-19(27)24-9-8-15-4-6-16(7-5-15)32-21(22)23/h4-7,12-13,21H,2-3,8-11,14H2,1H3,(H,24,27).
What are the key properties of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 485.51 g/mol, XLogP of 1.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 38525470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).