(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine

C22H29NO3S — CID 134838395

IUPAC(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCCOCc2ccccc2)cc1
InChIInChI=1S/C22H29NO3S/c1-19-12-14-22(15-13-19)27(24,25)23-16-6-5-10-21(23)11-7-17-26-18-20-8-3-2-4-9-20/h2-4,8-9,12-15,21H,5-7,10-11,16-18H2,1H3/t21-/m1/s1
InChIKeyUQSFTAGJKWBNJE-OAQYLSRUSA-N
MW387.55 g/mol
LogP4.54
Rot. Bonds8

About (2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine

(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine (PubChem CID 134838395) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is (2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine.

Molecular Properties

Compound Name(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
PubChem CID134838395
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCCOCc2ccccc2)cc1
InChIInChI=1S/C22H29NO3S/c1-19-12-14-22(15-13-19)27(24,25)23-16-6-5-10-21(23)11-7-17-26-18-20-8-3-2-4-9-20/h2-4,8-9,12-15,21H,5-7,10-11,16-18H2,1H3/t21-/m1/s1
InChIKeyUQSFTAGJKWBNJE-OAQYLSRUSA-N
XLogP4.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine
CID 171349964
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 155269120
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
1-(4-methylphenyl)sulfonyl-2-[2-[2-[1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]ethyl]azetidine
CID 165355383
1-(4-fluorophenyl)sulfonyl-2-[2-(4-methylphenyl)ethyl]piperidine
CID 142470254
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine?
The IUPAC name of (2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine (CID 134838395) is (2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine.
What is the SMILES notation for (2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine?
The canonical SMILES for (2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine is Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCCOCc2ccccc2)cc1.
What is the InChIKey of (2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine?
The InChIKey is UQSFTAGJKWBNJE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-19-12-14-22(15-13-19)27(24,25)23-16-6-5-10-21(23)11-7-17-26-18-20-8-3-2-4-9-20/h2-4,8-9,12-15,21H,5-7,10-11,16-18H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine?
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine has a molecular weight of 387.55 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine is sourced from PubChem (CID 134838395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).