(3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine

C23H30FNO2S — CID 70364796

IUPAC(3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine
SMILESCCCCCN1CC[C@@H](c2ccc(F)cc2)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H30FNO2S/c1-2-3-7-15-25-16-14-23(19-10-12-21(24)13-11-19)20(17-25)18-28(26,27)22-8-5-4-6-9-22/h4-6,8-13,20,23H,2-3,7,14-18H2,1H3/t20-,23-/m0/s1
InChIKeyACMRDCGOBKCPRT-REWPJTCUSA-N
MW403.56 g/mol
LogP4.90
Rot. Bonds8

About (3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine

(3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine (PubChem CID 70364796) has the molecular formula C23H30FNO2S and a molecular weight of 403.56 g/mol. Its IUPAC name is (3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine.

Molecular Properties

Compound Name(3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine
PubChem CID70364796
Molecular FormulaC23H30FNO2S
Molecular Weight403.56 g/mol
Exact Mass403.20
IUPAC Name(3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine
SMILESCCCCCN1CC[C@@H](c2ccc(F)cc2)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H30FNO2S/c1-2-3-7-15-25-16-14-23(19-10-12-21(24)13-11-19)20(17-25)18-28(26,27)22-8-5-4-6-9-22/h4-6,8-13,20,23H,2-3,7,14-18H2,1H3/t20-,23-/m0/s1
InChIKeyACMRDCGOBKCPRT-REWPJTCUSA-N
XLogP4.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine with MolForge

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

Launch Full Analysis

Related Compounds

2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 70053028
3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine
CID 19832048
3-ethyl-1-(2-methylsulfonylethyl)-4-phenylpiperidine
CID 71983624
[(3S,4R)-1-butyl-4-phenylpiperidin-3-yl]methanol
CID 70364830
[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate
CID 11371944
1-butyl-3,4-diphenylpiperidine;hydrochloride
CID 3030420
[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
CID 11188086
(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67842256
3-ethyl-4-(4-fluorophenyl)piperidine-1-carbaldehyde
CID 59079044
2-[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]acetic acid
CID 129434571
(2R,5S)-2-(benzenesulfonylmethyl)-1-butyl-5-phenylpiperidine
CID 158911284
benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol
CID 174897850

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine?
The IUPAC name of (3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine (CID 70364796) is (3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine.
What is the SMILES notation for (3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine?
The canonical SMILES for (3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine is CCCCCN1CC[C@@H](c2ccc(F)cc2)[C@H](CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine?
The InChIKey is ACMRDCGOBKCPRT-REWPJTCUSA-N. The full InChI is InChI=1S/C23H30FNO2S/c1-2-3-7-15-25-16-14-23(19-10-12-21(24)13-11-19)20(17-25)18-28(26,27)22-8-5-4-6-9-22/h4-6,8-13,20,23H,2-3,7,14-18H2,1H3/t20-,23-/m0/s1.
What are the key properties of (3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine?
(3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine has a molecular weight of 403.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine is sourced from PubChem (CID 70364796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).