[1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate

C22H29NO4S — CID 19803901

IUPAC[1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate
SMILESCc1cccc(OCCCN2CCCCC2COS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H29NO4S/c1-19-9-7-11-21(17-19)26-16-8-15-23-14-6-5-10-20(23)18-27-28(24,25)22-12-3-2-4-13-22/h2-4,7,9,11-13,17,20H,5-6,8,10,14-16,18H2,1H3
InChIKeyPHDOBHXGFLPPQP-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.02
Rot. Bonds9

About [1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate

[1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate (PubChem CID 19803901) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is [1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate.

Molecular Properties

Compound Name[1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate
PubChem CID19803901
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name[1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate
SMILESCc1cccc(OCCCN2CCCCC2COS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H29NO4S/c1-19-9-7-11-21(17-19)26-16-8-15-23-14-6-5-10-20(23)18-27-28(24,25)22-12-3-2-4-13-22/h2-4,7,9,11-13,17,20H,5-6,8,10,14-16,18H2,1H3
InChIKeyPHDOBHXGFLPPQP-UHFFFAOYSA-N
XLogP4.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine
CID 63250259
1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde
CID 62654960
[1-[2-(3,4-dimethoxyphenoxy)ethyl]pyrrolidin-2-yl]methyl benzenesulfonate
CID 19804102
3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 107072339
3-[1-[3-(3-methylphenoxy)propyl]pyrrolidin-2-yl]propan-1-ol
CID 62467990
[1-[2-(3-methylphenoxy)ethyl]piperidin-2-yl]methanamine;hydrochloride
CID 119915967
(2S)-2-(methoxymethyl)-1-(3-phenoxypropyl)pyrrolidine
CID 141200367
2-[2-[2-(3-methylphenoxy)ethyl]pyrrolidin-1-yl]ethanamine
CID 112518629
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
[1-[3-(3-aminophenoxy)propyl]piperidin-2-yl]methanol
CID 61406719
N-[[1-(3-phenoxypropyl)piperidin-2-yl]methyl]cyclopropanamine
CID 62937477
2-(2-bromoethyl)-1-(3-phenoxypropyl)piperidine
CID 80671046

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate?
The IUPAC name of [1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate (CID 19803901) is [1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate.
What is the SMILES notation for [1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate?
The canonical SMILES for [1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate is Cc1cccc(OCCCN2CCCCC2COS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate?
The InChIKey is PHDOBHXGFLPPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-19-9-7-11-21(17-19)26-16-8-15-23-14-6-5-10-20(23)18-27-28(24,25)22-12-3-2-4-13-22/h2-4,7,9,11-13,17,20H,5-6,8,10,14-16,18H2,1H3.
What are the key properties of [1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate?
[1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate has a molecular weight of 403.54 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate is sourced from PubChem (CID 19803901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).