(5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine

C24H31ClFN3O2S — CID 143722220

IUPAC(5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(/C4=N/C=C(F)\C=C/CC4)CC3)CC2)cc1Cl
InChIInChI=1S/C24H31ClFN3O2S/c1-32(30,31)23-7-6-21(16-22(23)25)28-12-8-18(9-13-28)19-10-14-29(15-11-19)24-5-3-2-4-20(26)17-27-24/h2,4,6-7,16-19H,3,5,8-15H2,1H3/b4-2-,20-17+,27-24+
InChIKeyRJYMIQWDBDOUKF-VVSMKLPHSA-N
MW480.05 g/mol
LogP5.23
Rot. Bonds3

About (5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine

(5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine (PubChem CID 143722220) has the molecular formula C24H31ClFN3O2S and a molecular weight of 480.05 g/mol. Its IUPAC name is (5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine.

Molecular Properties

Compound Name(5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine
PubChem CID143722220
Molecular FormulaC24H31ClFN3O2S
Molecular Weight480.05 g/mol
Exact Mass479.18
IUPAC Name(5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(/C4=N/C=C(F)\C=C/CC4)CC3)CC2)cc1Cl
InChIInChI=1S/C24H31ClFN3O2S/c1-32(30,31)23-7-6-21(16-22(23)25)28-12-8-18(9-13-28)19-10-14-29(15-11-19)24-5-3-2-4-20(26)17-27-24/h2,4,6-7,16-19H,3,5,8-15H2,1H3/b4-2-,20-17+,27-24+
InChIKeyRJYMIQWDBDOUKF-VVSMKLPHSA-N
XLogP5.23
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine?
The IUPAC name of (5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine (CID 143722220) is (5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine.
What is the SMILES notation for (5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine?
The canonical SMILES for (5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine is CS(=O)(=O)c1ccc(N2CCC(C3CCN(/C4=N/C=C(F)\C=C/CC4)CC3)CC2)cc1Cl.
What is the InChIKey of (5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine?
The InChIKey is RJYMIQWDBDOUKF-VVSMKLPHSA-N. The full InChI is InChI=1S/C24H31ClFN3O2S/c1-32(30,31)23-7-6-21(16-22(23)25)28-12-8-18(9-13-28)19-10-14-29(15-11-19)24-5-3-2-4-20(26)17-27-24/h2,4,6-7,16-19H,3,5,8-15H2,1H3/b4-2-,20-17+,27-24+.
What are the key properties of (5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine?
(5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine has a molecular weight of 480.05 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-2-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-7-fluoro-3,4-dihydroazocine is sourced from PubChem (CID 143722220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).