[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate

C20H18F2N2O5S2 — CID 55481507

IUPAC[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
SMILESCc1ccc(C)n1-c1sccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C20H18F2N2O5S2/c1-12-3-4-13(2)24(12)18-16(9-10-30-18)19(26)29-11-17(25)23-14-5-7-15(8-6-14)31(27,28)20(21)22/h3-10,20H,11H2,1-2H3,(H,23,25)
InChIKeyPGKTZNGKMMBAQF-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.95
Rot. Bonds7

About [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate

[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate (PubChem CID 55481507) has the molecular formula C20H18F2N2O5S2 and a molecular weight of 468.50 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
PubChem CID55481507
Molecular FormulaC20H18F2N2O5S2
Molecular Weight468.50 g/mol
Exact Mass468.06
IUPAC Name[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
SMILESCc1ccc(C)n1-c1sccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C20H18F2N2O5S2/c1-12-3-4-13(2)24(12)18-16(9-10-30-18)19(26)29-11-17(25)23-14-5-7-15(8-6-14)31(27,28)20(21)22/h3-10,20H,11H2,1-2H3,(H,23,25)
InChIKeyPGKTZNGKMMBAQF-UHFFFAOYSA-N
XLogP3.95
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41188286
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 42038877
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680166
3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 62230790
2-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]acetic acid
CID 60708142
methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate
CID 55733967
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate
CID 55480664
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55935902
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34572910
methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate
CID 55468453
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837711

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate (CID 55481507) is [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate is Cc1ccc(C)n1-c1sccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate?
The InChIKey is PGKTZNGKMMBAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O5S2/c1-12-3-4-13(2)24(12)18-16(9-10-30-18)19(26)29-11-17(25)23-14-5-7-15(8-6-14)31(27,28)20(21)22/h3-10,20H,11H2,1-2H3,(H,23,25).
What are the key properties of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate?
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate has a molecular weight of 468.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 55481507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).