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

C17H25NO5S2 — CID 174595081

IUPACpiperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)CS(=O)(=O)OCC1CCCCN1
InChIInChI=1S/C17H25NO5S2/c1-3-17(15-9-7-14(2)8-10-15)24(19,20)13-25(21,22)23-12-16-6-4-5-11-18-16/h3,7-10,16-18H,1,4-6,11-13H2,2H3
InChIKeyUOBVYEMVVIGEDE-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.08
Rot. Bonds8

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

piperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate (PubChem CID 174595081) has the molecular formula C17H25NO5S2 and a molecular weight of 387.52 g/mol. Its IUPAC name is piperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate.

Molecular Properties

Compound Namepiperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate
PubChem CID174595081
Molecular FormulaC17H25NO5S2
Molecular Weight387.52 g/mol
Exact Mass387.12
IUPAC Namepiperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)CS(=O)(=O)OCC1CCCCN1
InChIInChI=1S/C17H25NO5S2/c1-3-17(15-9-7-14(2)8-10-15)24(19,20)13-25(21,22)23-12-16-6-4-5-11-18-16/h3,7-10,16-18H,1,4-6,11-13H2,2H3
InChIKeyUOBVYEMVVIGEDE-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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

[3-[2-(Trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate
CID 87136263
(2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine
CID 169321219
2-(Methylsulfinylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine
CID 170361460
[(4-Methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate
CID 91175839
2-Piperidin-2-ylethyl phenylmethanesulfonate
CID 140997924
5-[(4-Methylphenyl)methyl]-2-(methylsulfanylmethyl)morpholine
CID 156031491
5-[(4-Methylphenyl)methyl]-2-(methylsulfinylmethyl)morpholine
CID 156031584
(2R,5S)-5-[(4-methylphenyl)methyl]-2-(methylsulfonylmethyl)morpholine
CID 170362297
Piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate
CID 175256462
2-[4-[1-(4-Methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate
CID 175377371
2-(3-Methylsulfonylpropylamino)-3-phenylpropan-1-ol
CID 55168818
2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine
CID 62516418

Frequently Asked Questions

What is the IUPAC name of piperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate?
The IUPAC name of piperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate (CID 174595081) is piperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate.
What is the SMILES notation for piperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate?
The canonical SMILES for piperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate is C=CC(c1ccc(C)cc1)S(=O)(=O)CS(=O)(=O)OCC1CCCCN1.
What is the InChIKey of piperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate?
The InChIKey is UOBVYEMVVIGEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S2/c1-3-17(15-9-7-14(2)8-10-15)24(19,20)13-25(21,22)23-12-16-6-4-5-11-18-16/h3,7-10,16-18H,1,4-6,11-13H2,2H3.
What are the key properties of piperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate?
piperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate has a molecular weight of 387.52 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate is sourced from PubChem (CID 174595081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).