4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol

C17H25NO5S2 — CID 174520334

IUPAC4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol
SMILESC=CC(c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)CCC1(O)CCNCC1
InChIInChI=1S/C17H25NO5S2/c1-3-16(14-4-6-15(7-5-14)24(2,20)21)25(22,23)13-10-17(19)8-11-18-12-9-17/h3-7,16,18-19H,1,8-13H2,2H3
InChIKeyGRLACFHZZSVRBV-UHFFFAOYSA-N
MW387.52 g/mol
LogP1.24
Rot. Bonds7

About 4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol

4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol (PubChem CID 174520334) has the molecular formula C17H25NO5S2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol
PubChem CID174520334
Molecular FormulaC17H25NO5S2
Molecular Weight387.52 g/mol
Exact Mass387.12
IUPAC Name4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol
SMILESC=CC(c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)CCC1(O)CCNCC1
InChIInChI=1S/C17H25NO5S2/c1-3-16(14-4-6-15(7-5-14)24(2,20)21)25(22,23)13-10-17(19)8-11-18-12-9-17/h3-7,16,18-19H,1,8-13H2,2H3
InChIKeyGRLACFHZZSVRBV-UHFFFAOYSA-N
XLogP1.24
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol?
The IUPAC name of 4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol (CID 174520334) is 4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol?
The canonical SMILES for 4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol is C=CC(c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)CCC1(O)CCNCC1.
What is the InChIKey of 4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol?
The InChIKey is GRLACFHZZSVRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S2/c1-3-16(14-4-6-15(7-5-14)24(2,20)21)25(22,23)13-10-17(19)8-11-18-12-9-17/h3-7,16,18-19H,1,8-13H2,2H3.
What are the key properties of 4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol?
4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol has a molecular weight of 387.52 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidin-4-ol is sourced from PubChem (CID 174520334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).