methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide

C31H40N2O4S — CID 158112352

IUPACmethyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2cccc(C)c2)CC1.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30N2O.C8H10O3S/c1-3-23(26)25(21-10-5-4-6-11-21)22-13-16-24(17-14-22)15-12-20-9-7-8-19(2)18-20;1-7-3-5-8(6-4-7)12(9,10)11-2/h4-11,18,22H,3,12-17H2,1-2H3;3-6H,1-2H3
InChIKeyFQOYFWMVCBKWKQ-UHFFFAOYSA-N
MW536.74 g/mol
LogP5.78
Rot. Bonds8

About methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide

methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide (PubChem CID 158112352) has the molecular formula C31H40N2O4S and a molecular weight of 536.74 g/mol. Its IUPAC name is methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound Namemethyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
PubChem CID158112352
Molecular FormulaC31H40N2O4S
Molecular Weight536.74 g/mol
Exact Mass536.27
IUPAC Namemethyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2cccc(C)c2)CC1.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30N2O.C8H10O3S/c1-3-23(26)25(21-10-5-4-6-11-21)22-13-16-24(17-14-22)15-12-20-9-7-8-19(2)18-20;1-7-3-5-8(6-4-7)12(9,10)11-2/h4-11,18,22H,3,12-17H2,1-2H3;3-6H,1-2H3
InChIKeyFQOYFWMVCBKWKQ-UHFFFAOYSA-N
XLogP5.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide?
The IUPAC name of methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide (CID 158112352) is methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide?
The canonical SMILES for methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)C1CCN(CCc2cccc(C)c2)CC1.COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide?
The InChIKey is FQOYFWMVCBKWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O.C8H10O3S/c1-3-23(26)25(21-10-5-4-6-11-21)22-13-16-24(17-14-22)15-12-20-9-7-8-19(2)18-20;1-7-3-5-8(6-4-7)12(9,10)11-2/h4-11,18,22H,3,12-17H2,1-2H3;3-6H,1-2H3.
What are the key properties of methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide?
methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide has a molecular weight of 536.74 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzenesulfonate;N-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 158112352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).