[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

C19H15F2NO5S2 — CID 42038877

IUPAC[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)sc2ccccc12
InChIInChI=1S/C19H15F2NO5S2/c1-11-14-4-2-3-5-15(14)28-17(11)18(24)27-10-16(23)22-12-6-8-13(9-7-12)29(25,26)19(20)21/h2-9,19H,10H2,1H3,(H,22,23)
InChIKeyPKARLXORZZCQBS-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.00
Rot. Bonds6

About [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 42038877) has the molecular formula C19H15F2NO5S2 and a molecular weight of 439.46 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID42038877
Molecular FormulaC19H15F2NO5S2
Molecular Weight439.46 g/mol
Exact Mass439.04
IUPAC Name[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)sc2ccccc12
InChIInChI=1S/C19H15F2NO5S2/c1-11-14-4-2-3-5-15(14)28-17(11)18(24)27-10-16(23)22-12-6-8-13(9-7-12)29(25,26)19(20)21/h2-9,19H,10H2,1H3,(H,22,23)
InChIKeyPKARLXORZZCQBS-UHFFFAOYSA-N
XLogP4.00
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41188286
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666075
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666406
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2353387
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4009733
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666196
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666656
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 55426445
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
CID 55481507
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680166

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (CID 42038877) is [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)sc2ccccc12.
What is the InChIKey of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is PKARLXORZZCQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO5S2/c1-11-14-4-2-3-5-15(14)28-17(11)18(24)27-10-16(23)22-12-6-8-13(9-7-12)29(25,26)19(20)21/h2-9,19H,10H2,1H3,(H,22,23).
What are the key properties of [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 439.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 42038877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).