4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine

C16H27NO4S2 — CID 71132404

IUPAC4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine
SMILESCCC1(CCS(=O)(=O)C2C=CC(S(C)(=O)=O)=CC2)CCNCC1
InChIInChI=1S/C16H27NO4S2/c1-3-16(8-11-17-12-9-16)10-13-23(20,21)15-6-4-14(5-7-15)22(2,18)19/h4-6,15,17H,3,7-13H2,1-2H3
InChIKeyGLZSHQNVQFVXDL-UHFFFAOYSA-N
MW361.53 g/mol
LogP1.83
Rot. Bonds6

About 4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine

4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine (PubChem CID 71132404) has the molecular formula C16H27NO4S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine.

Molecular Properties

Compound Name4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine
PubChem CID71132404
Molecular FormulaC16H27NO4S2
Molecular Weight361.53 g/mol
Exact Mass361.14
IUPAC Name4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine
SMILESCCC1(CCS(=O)(=O)C2C=CC(S(C)(=O)=O)=CC2)CCNCC1
InChIInChI=1S/C16H27NO4S2/c1-3-16(8-11-17-12-9-16)10-13-23(20,21)15-6-4-14(5-7-15)22(2,18)19/h4-6,15,17H,3,7-13H2,1-2H3
InChIKeyGLZSHQNVQFVXDL-UHFFFAOYSA-N
XLogP1.83
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine?
The IUPAC name of 4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine (CID 71132404) is 4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine.
What is the SMILES notation for 4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine?
The canonical SMILES for 4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine is CCC1(CCS(=O)(=O)C2C=CC(S(C)(=O)=O)=CC2)CCNCC1.
What is the InChIKey of 4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine?
The InChIKey is GLZSHQNVQFVXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4S2/c1-3-16(8-11-17-12-9-16)10-13-23(20,21)15-6-4-14(5-7-15)22(2,18)19/h4-6,15,17H,3,7-13H2,1-2H3.
What are the key properties of 4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine?
4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine has a molecular weight of 361.53 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylethyl]piperidine is sourced from PubChem (CID 71132404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).