piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate

C17H25NO5S2 — CID 175256462

IUPACpiperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)CS(=O)(=O)OCC1CCCNC1
InChIInChI=1S/C17H25NO5S2/c1-3-17(16-8-6-14(2)7-9-16)24(19,20)13-25(21,22)23-12-15-5-4-10-18-11-15/h3,6-9,15,17-18H,1,4-5,10-13H2,2H3
InChIKeyJIVIOJSFLLGHDM-UHFFFAOYSA-N
MW387.52 g/mol
LogP1.94
Rot. Bonds8

About piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate

piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate (PubChem CID 175256462) has the molecular formula C17H25NO5S2 and a molecular weight of 387.52 g/mol. Its IUPAC name is piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate.

Molecular Properties

Compound Namepiperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate
PubChem CID175256462
Molecular FormulaC17H25NO5S2
Molecular Weight387.52 g/mol
Exact Mass387.12
IUPAC Namepiperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)CS(=O)(=O)OCC1CCCNC1
InChIInChI=1S/C17H25NO5S2/c1-3-17(16-8-6-14(2)7-9-16)24(19,20)13-25(21,22)23-12-15-5-4-10-18-11-15/h3,6-9,15,17-18H,1,4-5,10-13H2,2H3
InChIKeyJIVIOJSFLLGHDM-UHFFFAOYSA-N
XLogP1.94
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate
CID 174647505
2-(4-Propan-2-ylphenyl)-1,4-thiazinane 1,1-dioxide
CID 82298543
4-(4-((Methylsulfonyl)methyl)phenyl)piperidine
CID 117386723
Piperidin-3-ylmethyl phenylmethanesulfonate
CID 141439040
Piperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate
CID 174595081
2-[4-[1-(4-Methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate
CID 175377371
N-ethyl-4-ethylsulfonyl-2-[(4-methylphenyl)methyl]butan-1-amine
CID 62514862
2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine
CID 62515042
2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine
CID 62515731
4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine
CID 62515732
N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine
CID 62719046
N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine
CID 63195600

Frequently Asked Questions

What is the IUPAC name of piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate?
The IUPAC name of piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate (CID 175256462) is piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate.
What is the SMILES notation for piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate?
The canonical SMILES for piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate is C=CC(c1ccc(C)cc1)S(=O)(=O)CS(=O)(=O)OCC1CCCNC1.
What is the InChIKey of piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate?
The InChIKey is JIVIOJSFLLGHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S2/c1-3-17(16-8-6-14(2)7-9-16)24(19,20)13-25(21,22)23-12-15-5-4-10-18-11-15/h3,6-9,15,17-18H,1,4-5,10-13H2,2H3.
What are the key properties of piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate?
piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate has a molecular weight of 387.52 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate is sourced from PubChem (CID 175256462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).