(4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate

C18H18N2O4S2 — CID 55425432

IUPAC(4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
SMILESN#Cc1ccc(COC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)cc1
InChIInChI=1S/C18H18N2O4S2/c19-11-14-5-7-15(8-6-14)13-24-18(21)16-3-1-9-20(12-16)26(22,23)17-4-2-10-25-17/h2,4-8,10,16H,1,3,9,12-13H2
InChIKeyIRIOWWAUSMICGN-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.76
Rot. Bonds5

About (4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate

(4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate (PubChem CID 55425432) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
PubChem CID55425432
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name(4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
SMILESN#Cc1ccc(COC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)cc1
InChIInChI=1S/C18H18N2O4S2/c19-11-14-5-7-15(8-6-14)13-24-18(21)16-3-1-9-20(12-16)26(22,23)17-4-2-10-25-17/h2,4-8,10,16H,1,3,9,12-13H2
InChIKeyIRIOWWAUSMICGN-UHFFFAOYSA-N
XLogP2.76
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843748
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
(3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55563474
ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 31943086
(4-propan-2-ylphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843819
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425937
(3R)-N-cyclohexyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7012508
(7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425698
(3R)-N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7410118

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate (CID 55425432) is (4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate is N#Cc1ccc(COC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The InChIKey is IRIOWWAUSMICGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c19-11-14-5-7-15(8-6-14)13-24-18(21)16-3-1-9-20(12-16)26(22,23)17-4-2-10-25-17/h2,4-8,10,16H,1,3,9,12-13H2.
What are the key properties of (4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
(4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55425432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).