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

C18H18N2O4S2 — CID 7843748

IUPAC(3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESN#Cc1cccc(COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C18H18N2O4S2/c19-12-14-3-1-4-15(11-14)13-24-18(21)16-6-8-20(9-7-16)26(22,23)17-5-2-10-25-17/h1-5,10-11,16H,6-9,13H2
InChIKeyYELDYBHIBSPPTL-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.76
Rot. Bonds5

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

(3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 7843748) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID7843748
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name(3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESN#Cc1cccc(COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C18H18N2O4S2/c19-12-14-3-1-4-15(11-14)13-24-18(21)16-6-8-20(9-7-16)26(22,23)17-5-2-10-25-17/h1-5,10-11,16H,6-9,13H2
InChIKeyYELDYBHIBSPPTL-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

(4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425432
(4-propan-2-ylphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843819
(4-pyrazol-1-ylphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 16566087
(3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711675
(2-methyl-1,3-thiazol-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 8854188
2-(4-methylphenoxy)ethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843741
ethyl 1-[2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 42901401
[2-(2-methylpropylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843761
[2-(2-methoxyethylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 8854085
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2435758
N-[4-(cyanomethyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 9259749
N-(3-ethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810884

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 7843748) is (3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is N#Cc1cccc(COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is YELDYBHIBSPPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c19-12-14-3-1-4-15(11-14)13-24-18(21)16-6-8-20(9-7-16)26(22,23)17-5-2-10-25-17/h1-5,10-11,16H,6-9,13H2.
What are the key properties of (3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
(3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-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 (3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 7843748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).