N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide

C31H34N2O3S — CID 102106512

IUPACN-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(CCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H34N2O3S/c1-24-15-21-29(22-16-24)37(34,35)33-31(27-13-7-4-8-14-27)30(26-11-5-3-6-12-26)32-23-9-10-25-17-19-28(36-2)20-18-25/h3-8,11-22,30-33H,9-10,23H2,1-2H3/t30-,31-/m1/s1
InChIKeyILZFACCEFDXUFN-FIRIVFDPSA-N
MW514.69 g/mol
LogP5.99
Rot. Bonds12

About N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide

N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide (PubChem CID 102106512) has the molecular formula C31H34N2O3S and a molecular weight of 514.69 g/mol. Its IUPAC name is N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
PubChem CID102106512
Molecular FormulaC31H34N2O3S
Molecular Weight514.69 g/mol
Exact Mass514.23
IUPAC NameN-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(CCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H34N2O3S/c1-24-15-21-29(22-16-24)37(34,35)33-31(27-13-7-4-8-14-27)30(26-11-5-3-6-12-26)32-23-9-10-25-17-19-28(36-2)20-18-25/h3-8,11-22,30-33H,9-10,23H2,1-2H3/t30-,31-/m1/s1
InChIKeyILZFACCEFDXUFN-FIRIVFDPSA-N
XLogP5.99
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 ≤ 55.99
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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Related Compounds

N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 90152510
N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 118434134
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
4-methyl-N-[(1S,2S)-2-[methyl(3-phenylpropyl)amino]-1,2-diphenylethyl]benzenesulfonamide
CID 132965881
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
[1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(2+);chloride
CID 78151937
S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate
CID 135064734
chlororuthenium(2+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide
CID 117065244
N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide
CID 134984786
4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 4092765

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide (CID 102106512) is N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide is COc1ccc(CCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is ILZFACCEFDXUFN-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H34N2O3S/c1-24-15-21-29(22-16-24)37(34,35)33-31(27-13-7-4-8-14-27)30(26-11-5-3-6-12-26)32-23-9-10-25-17-19-28(36-2)20-18-25/h3-8,11-22,30-33H,9-10,23H2,1-2H3/t30-,31-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 514.69 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102106512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).