1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol

C23H29NO3S — CID 171048440

IUPAC1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol
SMILESC=CCC(O)C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H29NO3S/c1-3-7-22(25)23(18-20-8-5-4-6-9-20)14-16-24(17-15-23)28(26,27)21-12-10-19(2)11-13-21/h3-6,8-13,22,25H,1,7,14-18H2,2H3
InChIKeyAAQOPTWSUNIWKT-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.95
Rot. Bonds7

About 1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol

1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol (PubChem CID 171048440) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol.

Molecular Properties

Compound Name1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol
PubChem CID171048440
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol
SMILESC=CCC(O)C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H29NO3S/c1-3-7-22(25)23(18-20-8-5-4-6-9-20)14-16-24(17-15-23)28(26,27)21-12-10-19(2)11-13-21/h3-6,8-13,22,25H,1,7,14-18H2,2H3
InChIKeyAAQOPTWSUNIWKT-UHFFFAOYSA-N
XLogP3.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 22240811
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
4-ethylsulfonyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine
CID 3030557
1-(4-methylphenyl)sulfonyl-4-phenyl-4-(1-phenylethenyl)piperidine
CID 25147241
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate
CID 26401018
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982909
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510
2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695
(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 101256655
[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
CID 102402865

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol?
The IUPAC name of 1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol (CID 171048440) is 1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol.
What is the SMILES notation for 1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol?
The canonical SMILES for 1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol is C=CCC(O)C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol?
The InChIKey is AAQOPTWSUNIWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-3-7-22(25)23(18-20-8-5-4-6-9-20)14-16-24(17-15-23)28(26,27)21-12-10-19(2)11-13-21/h3-6,8-13,22,25H,1,7,14-18H2,2H3.
What are the key properties of 1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol?
1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol has a molecular weight of 399.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol is sourced from PubChem (CID 171048440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).