N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide

C36H40N2O3S — CID 118434134

IUPACN-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
SMILESC#CCCCCOc1ccc(CCCN[C@@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C36H40N2O3S/c1-3-4-5-12-28-41-33-23-21-30(22-24-33)14-13-27-37-35(31-15-8-6-9-16-31)36(32-17-10-7-11-18-32)38-42(39,40)34-25-19-29(2)20-26-34/h1,6-11,15-26,35-38H,4-5,12-14,27-28H2,2H3/t35-,36+/m0/s1
InChIKeyDNJSIIBZEBNLSY-MPQUPPDSSA-N
MW580.79 g/mol
LogP7.16
Rot. Bonds16

About N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide

N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide (PubChem CID 118434134) has the molecular formula C36H40N2O3S and a molecular weight of 580.79 g/mol. Its IUPAC name is N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
PubChem CID118434134
Molecular FormulaC36H40N2O3S
Molecular Weight580.79 g/mol
Exact Mass580.28
IUPAC NameN-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
SMILESC#CCCCCOc1ccc(CCCN[C@@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C36H40N2O3S/c1-3-4-5-12-28-41-33-23-21-30(22-24-33)14-13-27-37-35(31-15-8-6-9-16-31)36(32-17-10-7-11-18-32)38-42(39,40)34-25-19-29(2)20-26-34/h1,6-11,15-26,35-38H,4-5,12-14,27-28H2,2H3/t35-,36+/m0/s1
InChIKeyDNJSIIBZEBNLSY-MPQUPPDSSA-N
XLogP7.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.79
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 102106512
N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 90152510
[1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(2+);chloride
CID 78151937
4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 153496176
1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene
CID 158783637
chlororuthenium(2+);[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide
CID 117065244
4-methyl-N-[(1S,2S)-2-[methyl(3-phenylpropyl)amino]-1,2-diphenylethyl]benzenesulfonamide
CID 132965881
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
N-[(1S)-1,5-diphenylpent-2-ynyl]-4-methylbenzenesulfonamide
CID 102410746
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
N-benzhydryl-4-(2-methoxyethoxy)benzenesulfonamide
CID 35295897

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide (CID 118434134) is N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide is C#CCCCCOc1ccc(CCCN[C@@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is DNJSIIBZEBNLSY-MPQUPPDSSA-N. The full InChI is InChI=1S/C36H40N2O3S/c1-3-4-5-12-28-41-33-23-21-30(22-24-33)14-13-27-37-35(31-15-8-6-9-16-31)36(32-17-10-7-11-18-32)38-42(39,40)34-25-19-29(2)20-26-34/h1,6-11,15-26,35-38H,4-5,12-14,27-28H2,2H3/t35-,36+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 580.79 g/mol, XLogP of 7.16, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 118434134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).