benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate

C29H33NO4S — CID 162401505

IUPACbenzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(C[C@@H](C(=O)OCc3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H33NO4S/c1-23-13-15-26(16-14-23)35(32,33)30-19-17-29(2,18-20-30)21-27(25-11-7-4-8-12-25)28(31)34-22-24-9-5-3-6-10-24/h3-16,27H,17-22H2,1-2H3/t27-/m1/s1
InChIKeyZKIOZDTWHHQQSC-HHHXNRCGSA-N
MW491.65 g/mol
LogP5.70
Rot. Bonds8

About benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate

benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate (PubChem CID 162401505) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate
PubChem CID162401505
Molecular FormulaC29H33NO4S
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC Namebenzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(C[C@@H](C(=O)OCc3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H33NO4S/c1-23-13-15-26(16-14-23)35(32,33)30-19-17-29(2,18-20-30)21-27(25-11-7-4-8-12-25)28(31)34-22-24-9-5-3-6-10-24/h3-16,27H,17-22H2,1-2H3/t27-/m1/s1
InChIKeyZKIOZDTWHHQQSC-HHHXNRCGSA-N
XLogP5.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 55.70
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
methyl 2-spiro[1H-indene-1,4''-(hexahydropyridine)]-1-ylsulfonylbenzoate
CID 10068542
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] benzoate
CID 2640600
Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate
CID 3582654
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
Methyl 4-[(4-methyl-1-piperidinyl)sulfonyl]benzoate
CID 787653
Ethyl 3-(1-{[methyl(phenylsulfonyl)amino]methyl}-3-(4-phenylpiperidyl)propyl)benzoate
CID 479881
ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate
CID 139092711

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate?
The IUPAC name of benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate (CID 162401505) is benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate.
What is the SMILES notation for benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate?
The canonical SMILES for benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate is Cc1ccc(S(=O)(=O)N2CCC(C)(C[C@@H](C(=O)OCc3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate?
The InChIKey is ZKIOZDTWHHQQSC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33NO4S/c1-23-13-15-26(16-14-23)35(32,33)30-19-17-29(2,18-20-30)21-27(25-11-7-4-8-12-25)28(31)34-22-24-9-5-3-6-10-24/h3-16,27H,17-22H2,1-2H3/t27-/m1/s1.
What are the key properties of benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate?
benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate has a molecular weight of 491.65 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-[4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropanoate is sourced from PubChem (CID 162401505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).