1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one

C21H23NO4S — CID 154587113

IUPAC1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cccc(-c3cccc(S(C)(=O)=O)c3)c2)CC1
InChIInChI=1S/C21H23NO4S/c1-3-21(23)22-12-10-18(11-13-22)26-19-8-4-6-16(14-19)17-7-5-9-20(15-17)27(2,24)25/h3-9,14-15,18H,1,10-13H2,2H3
InChIKeyJMJWNHUPNSHYJZ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.31
Rot. Bonds5

About 1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 154587113) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID154587113
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cccc(-c3cccc(S(C)(=O)=O)c3)c2)CC1
InChIInChI=1S/C21H23NO4S/c1-3-21(23)22-12-10-18(11-13-22)26-19-8-4-6-16(14-19)17-7-5-9-20(15-17)27(2,24)25/h3-9,14-15,18H,1,10-13H2,2H3
InChIKeyJMJWNHUPNSHYJZ-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
CID 154587112
1-[3-[3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]propan-2-one
CID 158027048
propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate
CID 143981454
1-[4-[4-(2-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587085
[4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 67169946
1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587199
1-[4-(3-hydroxy-5-phenylphenoxy)piperidin-1-yl]prop-2-en-1-one
CID 149110974
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 154968476
N-[4-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
CID 146733338
1-[4-[4-(4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 158699547
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one (CID 154587113) is 1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cccc(-c3cccc(S(C)(=O)=O)c3)c2)CC1.
What is the InChIKey of 1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JMJWNHUPNSHYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-21(23)22-12-10-18(11-13-22)26-19-8-4-6-16(14-19)17-7-5-9-20(15-17)27(2,24)25/h3-9,14-15,18H,1,10-13H2,2H3.
What are the key properties of 1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 385.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154587113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).