N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

C19H33FNO5PS — CID 102395999

IUPACN-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCCOC(OCC)P(=O)(OCC)[C@@](C)(NS(=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C19H33FNO5PS/c1-8-24-17(25-9-2)27(22,26-10-3)19(7,21-28(23)18(4,5)6)15-11-13-16(20)14-12-15/h11-14,17,21H,8-10H2,1-7H3/t19-,27?,28?/m1/s1
InChIKeyPTNOTGUIGRLLMO-OWRLNTMQSA-N
MW437.51 g/mol
LogP4.72
Rot. Bonds11

About N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 102395999) has the molecular formula C19H33FNO5PS and a molecular weight of 437.51 g/mol. Its IUPAC name is N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID102395999
Molecular FormulaC19H33FNO5PS
Molecular Weight437.51 g/mol
Exact Mass437.18
IUPAC NameN-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCCOC(OCC)P(=O)(OCC)[C@@](C)(NS(=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C19H33FNO5PS/c1-8-24-17(25-9-2)27(22,26-10-3)19(7,21-28(23)18(4,5)6)15-11-13-16(20)14-12-15/h11-14,17,21H,8-10H2,1-7H3/t19-,27?,28?/m1/s1
InChIKeyPTNOTGUIGRLLMO-OWRLNTMQSA-N
XLogP4.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 102395999) is N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is CCOC(OCC)P(=O)(OCC)[C@@](C)(NS(=O)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is PTNOTGUIGRLLMO-OWRLNTMQSA-N. The full InChI is InChI=1S/C19H33FNO5PS/c1-8-24-17(25-9-2)27(22,26-10-3)19(7,21-28(23)18(4,5)6)15-11-13-16(20)14-12-15/h11-14,17,21H,8-10H2,1-7H3/t19-,27?,28?/m1/s1.
What are the key properties of N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 437.51 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 102395999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).