methyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate

C20H23NO4S — CID 1267900

IUPACmethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H23NO4S/c1-16-8-10-18(11-9-16)26(23,24)21-14-12-20(13-15-21,19(22)25-2)17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3
InChIKeyURYPIWHTVLASHX-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.89
Rot. Bonds4

About methyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate

methyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (PubChem CID 1267900) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
PubChem CID1267900
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H23NO4S/c1-16-8-10-18(11-9-16)26(23,24)21-14-12-20(13-15-21,19(22)25-2)17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3
InChIKeyURYPIWHTVLASHX-UHFFFAOYSA-N
XLogP2.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (CID 1267900) is methyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is URYPIWHTVLASHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-16-8-10-18(11-9-16)26(23,24)21-14-12-20(13-15-21,19(22)25-2)17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 1267900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).