4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

C31H30NO6S- — CID 22127382

IUPAC4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESO=C([O-])N1CCC(c2ccc(OCCS(=O)(=O)c3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C31H31NO6S/c33-31(34)32-17-16-29(30(21-32)38-22-23-10-11-24-6-4-5-7-26(24)20-23)25-12-14-27(15-13-25)37-18-19-39(35,36)28-8-2-1-3-9-28/h1-15,20,29-30H,16-19,21-22H2,(H,33,34)/p-1
InChIKeyHPWURZNYQIHMRC-UHFFFAOYSA-M
MW544.65 g/mol
LogP4.41
Rot. Bonds9

About 4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (PubChem CID 22127382) has the molecular formula C31H30NO6S- and a molecular weight of 544.65 g/mol. Its IUPAC name is 4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
PubChem CID22127382
Molecular FormulaC31H30NO6S-
Molecular Weight544.65 g/mol
Exact Mass544.18
IUPAC Name4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESO=C([O-])N1CCC(c2ccc(OCCS(=O)(=O)c3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C31H31NO6S/c33-31(34)32-17-16-29(30(21-32)38-22-23-10-11-24-6-4-5-7-26(24)20-23)25-12-14-27(15-13-25)37-18-19-39(35,36)28-8-2-1-3-9-28/h1-15,20,29-30H,16-19,21-22H2,(H,33,34)/p-1
InChIKeyHPWURZNYQIHMRC-UHFFFAOYSA-M
XLogP4.41
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
CID 22128353
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
4-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22128440
4-[4-[2-(2-methoxy-2-phenylacetyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22128032
4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22128667
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128128
3-(naphthalen-2-ylmethoxy)-4-[4-(pyridin-2-ylcarbamoyloxy)phenyl]piperidine-1-carboxylate
CID 22126356
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
4-[4-[2-(2-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22128531
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The IUPAC name of 4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (CID 22127382) is 4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for 4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for 4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is O=C([O-])N1CCC(c2ccc(OCCS(=O)(=O)c3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1.
What is the InChIKey of 4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The InChIKey is HPWURZNYQIHMRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31NO6S/c33-31(34)32-17-16-29(30(21-32)38-22-23-10-11-24-6-4-5-7-26(24)20-23)25-12-14-27(15-13-25)37-18-19-39(35,36)28-8-2-1-3-9-28/h1-15,20,29-30H,16-19,21-22H2,(H,33,34)/p-1.
What are the key properties of 4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 22127382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).