ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

C21H22ClN3O5S2 — CID 16861777

IUPACethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(C#N)c1C
InChIInChI=1S/C21H22ClN3O5S2/c1-3-30-21(27)18-13(2)17(11-23)20(31-18)24-19(26)14-5-4-10-25(12-14)32(28,29)16-8-6-15(22)7-9-16/h6-9,14H,3-5,10,12H2,1-2H3,(H,24,26)
InChIKeyZAQNQSWRTKOGCE-UHFFFAOYSA-N
MW496.01 g/mol
LogP3.80
Rot. Bonds6

About ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 16861777) has the molecular formula C21H22ClN3O5S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID16861777
Molecular FormulaC21H22ClN3O5S2
Molecular Weight496.01 g/mol
Exact Mass495.07
IUPAC Nameethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(C#N)c1C
InChIInChI=1S/C21H22ClN3O5S2/c1-3-30-21(27)18-13(2)17(11-23)20(31-18)24-19(26)14-5-4-10-25(12-14)32(28,29)16-8-6-15(22)7-9-16/h6-9,14H,3-5,10,12H2,1-2H3,(H,24,26)
InChIKeyZAQNQSWRTKOGCE-UHFFFAOYSA-N
XLogP3.80
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 5-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16861579
1-(4-chlorophenyl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)piperidine-4-carboxamide
CID 18589778
ethyl 2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074512
ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074517
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16861586
ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 133189497
ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 41006259
ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16861913
ethyl 3-methyl-5-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 16862892
ethyl N-[2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 56558612
ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
CID 100799616
ethyl 4-[(3S)-3-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 51961591

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 16861777) is ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(C#N)c1C.
What is the InChIKey of ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is ZAQNQSWRTKOGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S2/c1-3-30-21(27)18-13(2)17(11-23)20(31-18)24-19(26)14-5-4-10-25(12-14)32(28,29)16-8-6-15(22)7-9-16/h6-9,14H,3-5,10,12H2,1-2H3,(H,24,26).
What are the key properties of ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 496.01 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 16861777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).