[4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate

C16H27N2O6PS — CID 141374477

IUPAC[4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate
SMILESCCOP(=O)(NC1CCNCC1OS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C16H27N2O6PS/c1-4-22-25(19,23-5-2)18-15-10-11-17-12-16(15)24-26(20,21)14-8-6-13(3)7-9-14/h6-9,15-17H,4-5,10-12H2,1-3H3,(H,18,19)
InChIKeyYYUORWKJPKGGLG-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.20
Rot. Bonds9

About [4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate

[4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate (PubChem CID 141374477) has the molecular formula C16H27N2O6PS and a molecular weight of 406.44 g/mol. Its IUPAC name is [4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate
PubChem CID141374477
Molecular FormulaC16H27N2O6PS
Molecular Weight406.44 g/mol
Exact Mass406.13
IUPAC Name[4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate
SMILESCCOP(=O)(NC1CCNCC1OS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C16H27N2O6PS/c1-4-22-25(19,23-5-2)18-15-10-11-17-12-16(15)24-26(20,21)14-8-6-13(3)7-9-14/h6-9,15-17H,4-5,10-12H2,1-3H3,(H,18,19)
InChIKeyYYUORWKJPKGGLG-UHFFFAOYSA-N
XLogP2.20
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate
CID 72790248
(3S,4S)-4-cyclopropyl-N-diethoxyphosphorylpiperidin-3-amine
CID 67045454
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
ethoxy-[(4-methylphenyl)sulfonyloxymethyl]phosphinic acid
CID 10957350
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390

Frequently Asked Questions

What is the IUPAC name of [4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate (CID 141374477) is [4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate is CCOP(=O)(NC1CCNCC1OS(=O)(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of [4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate?
The InChIKey is YYUORWKJPKGGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N2O6PS/c1-4-22-25(19,23-5-2)18-15-10-11-17-12-16(15)24-26(20,21)14-8-6-13(3)7-9-14/h6-9,15-17H,4-5,10-12H2,1-3H3,(H,18,19).
What are the key properties of [4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate?
[4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate has a molecular weight of 406.44 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethoxyphosphorylamino)piperidin-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 141374477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).