benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

C27H28FNO4S — CID 13094254

IUPACbenzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccccc3)(c3ccccc3F)C(C)C2)cc1
InChIInChI=1S/C27H28FNO4S/c1-20-12-14-23(15-13-20)34(31,32)29-17-16-27(21(2)18-29,24-10-6-7-11-25(24)28)26(30)33-19-22-8-4-3-5-9-22/h3-15,21H,16-19H2,1-2H3
InChIKeyPVXOYTZZZWRUDE-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.85
Rot. Bonds6

About benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 13094254) has the molecular formula C27H28FNO4S and a molecular weight of 481.59 g/mol. Its IUPAC name is benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID13094254
Molecular FormulaC27H28FNO4S
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC Namebenzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccccc3)(c3ccccc3F)C(C)C2)cc1
InChIInChI=1S/C27H28FNO4S/c1-20-12-14-23(15-13-20)34(31,32)29-17-16-27(21(2)18-29,24-10-6-7-11-25(24)28)26(30)33-19-22-8-4-3-5-9-22/h3-15,21H,16-19H2,1-2H3
InChIKeyPVXOYTZZZWRUDE-UHFFFAOYSA-N
XLogP4.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852
1-(4-Methoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653545
Naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate
CID 4838311
Ethyl 3-methyl-1-(4-methylphenylsulfonyl)-4-phenylhexahydro-4-pyridinecarboxylate
CID 10046625
Benzyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24686238
4-Phenyl-1-(toluene-4-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 10452813
Ethyl 3-(1-{[methyl(phenylsulfonyl)amino]methyl}-3-(4-phenylpiperidyl)propyl)benzoate
CID 479881
[4-(Trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 27268153
ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate
CID 139092711
dibenzyl (5R)-1-(2,4-dimethylphenyl)sulfonyl-5-fluoropiperidine-3,3-dicarboxylate
CID 176439055
(2E)-3-phenylprop-2-en-1-yl 4-(piperidin-1-ylsulfonyl)benzoate
CID 5833612
Methyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate
CID 1438294

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 13094254) is benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccccc3)(c3ccccc3F)C(C)C2)cc1.
What is the InChIKey of benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is PVXOYTZZZWRUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4S/c1-20-12-14-23(15-13-20)34(31,32)29-17-16-27(21(2)18-29,24-10-6-7-11-25(24)28)26(30)33-19-22-8-4-3-5-9-22/h3-15,21H,16-19H2,1-2H3.
What are the key properties of benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 481.59 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 13094254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).