cyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C12H14N2O4S2 — CID 2477636

IUPACcyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESN#CCOC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C12H14N2O4S2/c13-5-8-18-12(15)10-3-6-14(7-4-10)20(16,17)11-2-1-9-19-11/h1-2,9-10H,3-4,6-8H2
InChIKeyNJHWBHMZDLWTBJ-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.22
Rot. Bonds4

About cyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

cyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2477636) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is cyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2477636
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Namecyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESN#CCOC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C12H14N2O4S2/c13-5-8-18-12(15)10-3-6-14(7-4-10)20(16,17)11-2-1-9-19-11/h1-2,9-10H,3-4,6-8H2
InChIKeyNJHWBHMZDLWTBJ-UHFFFAOYSA-N
XLogP1.22
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of cyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2477636) is cyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for cyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for cyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is N#CCOC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of cyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is NJHWBHMZDLWTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c13-5-8-18-12(15)10-3-6-14(7-4-10)20(16,17)11-2-1-9-19-11/h1-2,9-10H,3-4,6-8H2.
What are the key properties of cyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
cyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2477636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).