1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine

C26H29NO2S — CID 46087013

IUPAC1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine
SMILESCc1cccc(S(=O)(=O)N2CCC(CCc3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C26H29NO2S/c1-21-6-5-9-26(20-21)30(28,29)27-18-16-23(17-19-27)11-10-22-12-14-25(15-13-22)24-7-3-2-4-8-24/h2-9,12-15,20,23H,10-11,16-19H2,1H3
InChIKeyPMMNABCOVFNDTG-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.70
Rot. Bonds6

About 1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine

1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine (PubChem CID 46087013) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine
PubChem CID46087013
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC Name1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine
SMILESCc1cccc(S(=O)(=O)N2CCC(CCc3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C26H29NO2S/c1-21-6-5-9-26(20-21)30(28,29)27-18-16-23(17-19-27)11-10-22-12-14-25(15-13-22)24-7-3-2-4-8-24/h2-9,12-15,20,23H,10-11,16-19H2,1H3
InChIKeyPMMNABCOVFNDTG-UHFFFAOYSA-N
XLogP5.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzenesulfonyl)-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46086776
1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine
CID 119123184
3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine
CID 114801831
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
1-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713
1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane
CID 52552627
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
N-benzyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003936
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 46086767
6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 36562634
N-benzyl-N-methyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113004164

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine?
The IUPAC name of 1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine (CID 46087013) is 1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine.
What is the SMILES notation for 1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine?
The canonical SMILES for 1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine is Cc1cccc(S(=O)(=O)N2CCC(CCc3ccc(-c4ccccc4)cc3)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine?
The InChIKey is PMMNABCOVFNDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-21-6-5-9-26(20-21)30(28,29)27-18-16-23(17-19-27)11-10-22-12-14-25(15-13-22)24-7-3-2-4-8-24/h2-9,12-15,20,23H,10-11,16-19H2,1H3.
What are the key properties of 1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine?
1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine has a molecular weight of 419.59 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine is sourced from PubChem (CID 46087013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).