4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide

C31H34N2O3S — CID 56593717

IUPAC4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
SMILESCc1ccc(COCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H34N2O3S/c1-24-13-17-26(18-14-24)23-36-22-21-32-30(27-9-5-3-6-10-27)31(28-11-7-4-8-12-28)33-37(34,35)29-19-15-25(2)16-20-29/h3-20,30-33H,21-23H2,1-2H3/t30-,31-/m1/s1
InChIKeyKBZBFGNKQIJMDQ-FIRIVFDPSA-N
MW514.69 g/mol
LogP5.87
Rot. Bonds12

About 4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide

4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide (PubChem CID 56593717) has the molecular formula C31H34N2O3S and a molecular weight of 514.69 g/mol. Its IUPAC name is 4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
PubChem CID56593717
Molecular FormulaC31H34N2O3S
Molecular Weight514.69 g/mol
Exact Mass514.23
IUPAC Name4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
SMILESCc1ccc(COCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H34N2O3S/c1-24-13-17-26(18-14-24)23-36-22-21-32-30(27-9-5-3-6-10-27)31(28-11-7-4-8-12-28)33-37(34,35)29-19-15-25(2)16-20-29/h3-20,30-33H,21-23H2,1-2H3/t30-,31-/m1/s1
InChIKeyKBZBFGNKQIJMDQ-FIRIVFDPSA-N
XLogP5.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide (CID 56593717) is 4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide is Cc1ccc(COCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide?
The InChIKey is KBZBFGNKQIJMDQ-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H34N2O3S/c1-24-13-17-26(18-14-24)23-36-22-21-32-30(27-9-5-3-6-10-27)31(28-11-7-4-8-12-28)33-37(34,35)29-19-15-25(2)16-20-29/h3-20,30-33H,21-23H2,1-2H3/t30-,31-/m1/s1.
What are the key properties of 4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide?
4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide has a molecular weight of 514.69 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide is sourced from PubChem (CID 56593717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).