4-methyl-N-[(1R,2R)-2-[2-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide

C31H34N2O3S — CID 56928562

IUPAC4-methyl-N-[(1R,2R)-2-[2-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@H](NCCOCc2cccc(C)c2)c2ccccc2)cc1
InChIInChI=1S/C31H34N2O3S/c1-24-16-18-29(19-17-24)37(34,35)33-31(28-14-7-4-8-15-28)30(27-12-5-3-6-13-27)32-20-21-36-23-26-11-9-10-25(2)22-26/h3-19,22,30-33H,20-21,23H2,1-2H3/t30-,31-/m1/s1
InChIKeyDDQMGWHKVJDTKB-FIRIVFDPSA-N
MW514.69 g/mol
LogP5.87
Rot. Bonds12

About 4-methyl-N-[(1R,2R)-2-[2-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide

4-methyl-N-[(1R,2R)-2-[2-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide (PubChem CID 56928562) 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-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1R,2R)-2-[2-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
PubChem CID56928562
Molecular FormulaC31H34N2O3S
Molecular Weight514.69 g/mol
Exact Mass514.23
IUPAC Name4-methyl-N-[(1R,2R)-2-[2-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@H](NCCOCc2cccc(C)c2)c2ccccc2)cc1
InChIInChI=1S/C31H34N2O3S/c1-24-16-18-29(19-17-24)37(34,35)33-31(28-14-7-4-8-15-28)30(27-12-5-3-6-13-27)32-20-21-36-23-26-11-9-10-25(2)22-26/h3-19,22,30-33H,20-21,23H2,1-2H3/t30-,31-/m1/s1
InChIKeyDDQMGWHKVJDTKB-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-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1R,2R)-2-[2-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide (CID 56928562) is 4-methyl-N-[(1R,2R)-2-[2-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1R,2R)-2-[2-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1R,2R)-2-[2-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@H](NCCOCc2cccc(C)c2)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(1R,2R)-2-[2-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide?
The InChIKey is DDQMGWHKVJDTKB-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H34N2O3S/c1-24-16-18-29(19-17-24)37(34,35)33-31(28-14-7-4-8-15-28)30(27-12-5-3-6-13-27)32-20-21-36-23-26-11-9-10-25(2)22-26/h3-19,22,30-33H,20-21,23H2,1-2H3/t30-,31-/m1/s1.
What are the key properties of 4-methyl-N-[(1R,2R)-2-[2-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide?
4-methyl-N-[(1R,2R)-2-[2-[(3-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-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide is sourced from PubChem (CID 56928562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).