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

C22H29NO3S — CID 162402953

IUPAC1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(CCCOCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H29NO3S/c1-19-9-11-22(12-10-19)27(24,25)23-15-13-20(14-16-23)8-5-17-26-18-21-6-3-2-4-7-21/h2-4,6-7,9-12,20H,5,8,13-18H2,1H3
InChIKeyJWGMAWLKNFNJKQ-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.39
Rot. Bonds8

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

1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine (PubChem CID 162402953) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
PubChem CID162402953
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(CCCOCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H29NO3S/c1-19-9-11-22(12-10-19)27(24,25)23-15-13-20(14-16-23)8-5-17-26-18-21-6-3-2-4-7-21/h2-4,6-7,9-12,20H,5,8,13-18H2,1H3
InChIKeyJWGMAWLKNFNJKQ-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
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

(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 162401849
1-(4-methylphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 70037679
4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 132548322
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
1-(4-fluorophenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine
CID 91918358
1-(4-methylphenyl)sulfonyl-N-[3-(2-phenylethoxy)propyl]piperidine-4-carboxamide
CID 55861964
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
(3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 15519452
4-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 25010887

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine (CID 162402953) is 1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine is Cc1ccc(S(=O)(=O)N2CCC(CCCOCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine?
The InChIKey is JWGMAWLKNFNJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-19-9-11-22(12-10-19)27(24,25)23-15-13-20(14-16-23)8-5-17-26-18-21-6-3-2-4-7-21/h2-4,6-7,9-12,20H,5,8,13-18H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine?
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine has a molecular weight of 387.55 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine is sourced from PubChem (CID 162402953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).