4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine

C18H30NO6PS — CID 141058059

IUPAC4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine
SMILESCCOc1ccc(S(=O)(=O)N2CCC(CP(=O)(OCC)OCC)CC2)cc1
InChIInChI=1S/C18H30NO6PS/c1-4-23-17-7-9-18(10-8-17)27(21,22)19-13-11-16(12-14-19)15-26(20,24-5-2)25-6-3/h7-10,16H,4-6,11-15H2,1-3H3
InChIKeyYNWSYNKLTLDUOV-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.75
Rot. Bonds10

About 4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine

4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine (PubChem CID 141058059) has the molecular formula C18H30NO6PS and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine
PubChem CID141058059
Molecular FormulaC18H30NO6PS
Molecular Weight419.48 g/mol
Exact Mass419.15
IUPAC Name4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine
SMILESCCOc1ccc(S(=O)(=O)N2CCC(CP(=O)(OCC)OCC)CC2)cc1
InChIInChI=1S/C18H30NO6PS/c1-4-23-17-7-9-18(10-8-17)27(21,22)19-13-11-16(12-14-19)15-26(20,24-5-2)25-6-3/h7-10,16H,4-6,11-15H2,1-3H3
InChIKeyYNWSYNKLTLDUOV-UHFFFAOYSA-N
XLogP3.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
1-(4-ethoxyphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 87024749
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol
CID 88954947
2-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypyrimidine
CID 90558894
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356
1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane
CID 95751370
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
methyl N-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 110823359
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
1-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115966431
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992789

Frequently Asked Questions

What is the IUPAC name of 4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine?
The IUPAC name of 4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine (CID 141058059) is 4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine?
The canonical SMILES for 4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine is CCOc1ccc(S(=O)(=O)N2CCC(CP(=O)(OCC)OCC)CC2)cc1.
What is the InChIKey of 4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine?
The InChIKey is YNWSYNKLTLDUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO6PS/c1-4-23-17-7-9-18(10-8-17)27(21,22)19-13-11-16(12-14-19)15-26(20,24-5-2)25-6-3/h7-10,16H,4-6,11-15H2,1-3H3.
What are the key properties of 4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine?
4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine has a molecular weight of 419.48 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine is sourced from PubChem (CID 141058059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).