ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H25FN2O5S2 — CID 16861586

IUPACethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc(C)c1C
InChIInChI=1S/C21H25FN2O5S2/c1-4-29-21(26)18-13(2)14(3)30-20(18)23-19(25)15-6-5-11-24(12-15)31(27,28)17-9-7-16(22)8-10-17/h7-10,15H,4-6,11-12H2,1-3H3,(H,23,25)
InChIKeyQQDGIZRAEKJLRG-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.72
Rot. Bonds6

About ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 16861586) has the molecular formula C21H25FN2O5S2 and a molecular weight of 468.57 g/mol. Its IUPAC name is ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID16861586
Molecular FormulaC21H25FN2O5S2
Molecular Weight468.57 g/mol
Exact Mass468.12
IUPAC Nameethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc(C)c1C
InChIInChI=1S/C21H25FN2O5S2/c1-4-29-21(26)18-13(2)14(3)30-20(18)23-19(25)15-6-5-11-24(12-15)31(27,28)17-9-7-16(22)8-10-17/h7-10,15H,4-6,11-12H2,1-3H3,(H,23,25)
InChIKeyQQDGIZRAEKJLRG-UHFFFAOYSA-N
XLogP3.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-cyclopropyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 55413880
diethyl 5-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16861579
ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate
CID 100669500
ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 23789946
ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate
CID 133168230
ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16861697
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16861535
methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16861647
ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 16863633
ethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 16862934
ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 16861777
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 16861586) is ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QQDGIZRAEKJLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S2/c1-4-29-21(26)18-13(2)14(3)30-20(18)23-19(25)15-6-5-11-24(12-15)31(27,28)17-9-7-16(22)8-10-17/h7-10,15H,4-6,11-12H2,1-3H3,(H,23,25).
What are the key properties of ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 16861586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).