ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate

C18H21NO4S — CID 3785564

IUPACethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C18H21NO4S/c1-2-23-18(20)16-8-5-11-19(13-16)24(21,22)17-10-9-14-6-3-4-7-15(14)12-17/h3-4,6-7,9-10,12,16H,2,5,8,11,13H2,1H3
InChIKeyNWVNCURBYFGBFL-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.80
Rot. Bonds4

About ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate

ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate (PubChem CID 3785564) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate
PubChem CID3785564
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nameethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C18H21NO4S/c1-2-23-18(20)16-8-5-11-19(13-16)24(21,22)17-10-9-14-6-3-4-7-15(14)12-17/h3-4,6-7,9-10,12,16H,2,5,8,11,13H2,1H3
InChIKeyNWVNCURBYFGBFL-UHFFFAOYSA-N
XLogP2.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate (CID 3785564) is ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate?
The InChIKey is NWVNCURBYFGBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-2-23-18(20)16-8-5-11-19(13-16)24(21,22)17-10-9-14-6-3-4-7-15(14)12-17/h3-4,6-7,9-10,12,16H,2,5,8,11,13H2,1H3.
What are the key properties of ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate?
ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3785564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).