N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C20H27FN2O3S — CID 2964566

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H27FN2O3S/c21-18-8-10-19(11-9-18)27(25,26)23-14-4-7-17(15-23)20(24)22-13-12-16-5-2-1-3-6-16/h5,8-11,17H,1-4,6-7,12-15H2,(H,22,24)
InChIKeyPCQSIGAJUPIATP-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.23
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 2964566) has the molecular formula C20H27FN2O3S and a molecular weight of 394.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID2964566
Molecular FormulaC20H27FN2O3S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H27FN2O3S/c21-18-8-10-19(11-9-18)27(25,26)23-14-4-7-17(15-23)20(24)22-13-12-16-5-2-1-3-6-16/h5,8-11,17H,1-4,6-7,12-15H2,(H,22,24)
InChIKeyPCQSIGAJUPIATP-UHFFFAOYSA-N
XLogP3.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 2964566) is N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is O=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is PCQSIGAJUPIATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3S/c21-18-8-10-19(11-9-18)27(25,26)23-14-4-7-17(15-23)20(24)22-13-12-16-5-2-1-3-6-16/h5,8-11,17H,1-4,6-7,12-15H2,(H,22,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 394.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 2964566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).