N-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine

C43H42NO4PS — CID 102476646

IUPACN-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine
SMILESCc1ccc(S(=O)(=O)C(CCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)NP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H42NO4PS/c1-35-30-32-41(33-31-35)50(46,47)42(44-49(45,39-25-13-5-14-26-39)40-27-15-6-16-28-40)29-17-18-34-48-43(36-19-7-2-8-20-36,37-21-9-3-10-22-37)38-23-11-4-12-24-38/h2-16,19-28,30-33,42H,17-18,29,34H2,1H3,(H,44,45)
InChIKeyXBLWMNNBDMKBKU-UHFFFAOYSA-N
MW699.85 g/mol
LogP8.79
Rot. Bonds15

About N-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine

N-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine (PubChem CID 102476646) has the molecular formula C43H42NO4PS and a molecular weight of 699.85 g/mol. Its IUPAC name is N-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine.

Molecular Properties

Compound NameN-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine
PubChem CID102476646
Molecular FormulaC43H42NO4PS
Molecular Weight699.85 g/mol
Exact Mass699.26
IUPAC NameN-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine
SMILESCc1ccc(S(=O)(=O)C(CCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)NP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H42NO4PS/c1-35-30-32-41(33-31-35)50(46,47)42(44-49(45,39-25-13-5-14-26-39)40-27-15-6-16-28-40)29-17-18-34-48-43(36-19-7-2-8-20-36,37-21-9-3-10-22-37)38-23-11-4-12-24-38/h2-16,19-28,30-33,42H,17-18,29,34H2,1H3,(H,44,45)
InChIKeyXBLWMNNBDMKBKU-UHFFFAOYSA-N
XLogP8.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate
CID 140899110
bis(2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[2-[2-[2-[2-(2-trityloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 165094652
(2S)-2-hydroxy-6-trityloxyhexanenitrile
CID 101359506
(2S)-6-trityloxyhexane-1,2-diol
CID 100961940
2-(diphenylphosphorylamino)-1,1-bis(4-methylphenyl)-3-phenylpropan-1-ol
CID 23420726
2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 86759933
N-diphenylphosphoryl-1-(4-methylphenyl)ethanamine
CID 72834270
methyl 5-trityloxypentanoate
CID 171841896
(3S)-3-(methoxymethoxy)-7-trityloxyheptan-1-ol
CID 11070122
benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
CID 14949492
methanesulfonic acid;2-[2-[2-(2-trityloxyethoxy)ethoxy]ethoxy]ethanol
CID 71346038

Frequently Asked Questions

What is the IUPAC name of N-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine?
The IUPAC name of N-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine (CID 102476646) is N-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine.
What is the SMILES notation for N-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine?
The canonical SMILES for N-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine is Cc1ccc(S(=O)(=O)C(CCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)NP(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine?
The InChIKey is XBLWMNNBDMKBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42NO4PS/c1-35-30-32-41(33-31-35)50(46,47)42(44-49(45,39-25-13-5-14-26-39)40-27-15-6-16-28-40)29-17-18-34-48-43(36-19-7-2-8-20-36,37-21-9-3-10-22-37)38-23-11-4-12-24-38/h2-16,19-28,30-33,42H,17-18,29,34H2,1H3,(H,44,45).
What are the key properties of N-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine?
N-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine has a molecular weight of 699.85 g/mol, XLogP of 8.79, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-diphenylphosphoryl-1-(4-methylphenyl)sulfonyl-5-trityloxypentan-1-amine is sourced from PubChem (CID 102476646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).