1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine

C16H25NO2S — CID 70307954

IUPAC1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine
SMILESC=C1CCN(S(=O)(=O)C2=CC=C(CCCC)CC2)CC1
InChIInChI=1S/C16H25NO2S/c1-3-4-5-15-6-8-16(9-7-15)20(18,19)17-12-10-14(2)11-13-17/h6,8H,2-5,7,9-13H2,1H3
InChIKeyBHQUWOIWYGTCNP-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.76
Rot. Bonds5

About 1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine

1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine (PubChem CID 70307954) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine.

Molecular Properties

Compound Name1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine
PubChem CID70307954
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine
SMILESC=C1CCN(S(=O)(=O)C2=CC=C(CCCC)CC2)CC1
InChIInChI=1S/C16H25NO2S/c1-3-4-5-15-6-8-16(9-7-15)20(18,19)17-12-10-14(2)11-13-17/h6,8H,2-5,7,9-13H2,1H3
InChIKeyBHQUWOIWYGTCNP-UHFFFAOYSA-N
XLogP3.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine?
The IUPAC name of 1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine (CID 70307954) is 1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine.
What is the SMILES notation for 1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine?
The canonical SMILES for 1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine is C=C1CCN(S(=O)(=O)C2=CC=C(CCCC)CC2)CC1.
What is the InChIKey of 1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine?
The InChIKey is BHQUWOIWYGTCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-3-4-5-15-6-8-16(9-7-15)20(18,19)17-12-10-14(2)11-13-17/h6,8H,2-5,7,9-13H2,1H3.
What are the key properties of 1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine?
1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine has a molecular weight of 295.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylcyclohexa-1,3-dien-1-yl)sulfonyl-4-methylidenepiperidine is sourced from PubChem (CID 70307954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).