1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane

C23H43N3O8P2S — CID 22889149

IUPAC1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane
SMILESCCOP(=O)(CN1CCN(CP(=O)(OCC)OCC)CCN(S(=O)(=O)c2ccc(C)cc2)CC1)OCC
InChIInChI=1S/C23H43N3O8P2S/c1-6-31-35(27,32-7-2)20-24-14-15-25(21-36(28,33-8-3)34-9-4)17-19-26(18-16-24)37(29,30)23-12-10-22(5)11-13-23/h10-13H,6-9,14-21H2,1-5H3
InChIKeyGNMJMEWAFAQTRY-UHFFFAOYSA-N
MW583.63 g/mol
LogP4.05
Rot. Bonds14

About 1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane

1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane (PubChem CID 22889149) has the molecular formula C23H43N3O8P2S and a molecular weight of 583.63 g/mol. Its IUPAC name is 1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane.

Molecular Properties

Compound Name1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane
PubChem CID22889149
Molecular FormulaC23H43N3O8P2S
Molecular Weight583.63 g/mol
Exact Mass583.22
IUPAC Name1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane
SMILESCCOP(=O)(CN1CCN(CP(=O)(OCC)OCC)CCN(S(=O)(=O)c2ccc(C)cc2)CC1)OCC
InChIInChI=1S/C23H43N3O8P2S/c1-6-31-35(27,32-7-2)20-24-14-15-25(21-36(28,33-8-3)34-9-4)17-19-26(18-16-24)37(29,30)23-12-10-22(5)11-13-23/h10-13H,6-9,14-21H2,1-5H3
InChIKeyGNMJMEWAFAQTRY-UHFFFAOYSA-N
XLogP4.05
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.63
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111105694
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
1-(2,6-diethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113076386
1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione
CID 3101518
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine
CID 141058059
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
N-[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 4830106

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane?
The IUPAC name of 1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane (CID 22889149) is 1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane.
What is the SMILES notation for 1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane?
The canonical SMILES for 1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane is CCOP(=O)(CN1CCN(CP(=O)(OCC)OCC)CCN(S(=O)(=O)c2ccc(C)cc2)CC1)OCC.
What is the InChIKey of 1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane?
The InChIKey is GNMJMEWAFAQTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O8P2S/c1-6-31-35(27,32-7-2)20-24-14-15-25(21-36(28,33-8-3)34-9-4)17-19-26(18-16-24)37(29,30)23-12-10-22(5)11-13-23/h10-13H,6-9,14-21H2,1-5H3.
What are the key properties of 1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane?
1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane has a molecular weight of 583.63 g/mol, XLogP of 4.05, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane is sourced from PubChem (CID 22889149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).