1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine

C12H18ClNO2S — CID 167435297

IUPAC1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine
SMILESCC1(S(=O)(=O)N2CCCCC2)C=CC(Cl)=CC1
InChIInChI=1S/C12H18ClNO2S/c1-12(7-5-11(13)6-8-12)17(15,16)14-9-3-2-4-10-14/h5-7H,2-4,8-10H2,1H3
InChIKeyITPZQXZWLRJCQC-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.64
Rot. Bonds2

About 1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine

1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine (PubChem CID 167435297) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine.

Molecular Properties

Compound Name1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine
PubChem CID167435297
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine
SMILESCC1(S(=O)(=O)N2CCCCC2)C=CC(Cl)=CC1
InChIInChI=1S/C12H18ClNO2S/c1-12(7-5-11(13)6-8-12)17(15,16)14-9-3-2-4-10-14/h5-7H,2-4,8-10H2,1H3
InChIKeyITPZQXZWLRJCQC-UHFFFAOYSA-N
XLogP2.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine?
The IUPAC name of 1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine (CID 167435297) is 1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine.
What is the SMILES notation for 1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine?
The canonical SMILES for 1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine is CC1(S(=O)(=O)N2CCCCC2)C=CC(Cl)=CC1.
What is the InChIKey of 1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine?
The InChIKey is ITPZQXZWLRJCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-12(7-5-11(13)6-8-12)17(15,16)14-9-3-2-4-10-14/h5-7H,2-4,8-10H2,1H3.
What are the key properties of 1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine?
1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine has a molecular weight of 275.80 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperidine is sourced from PubChem (CID 167435297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).