(S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide

C13H22NO4PS — CID 135069002

IUPAC(S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOP(=O)(OC)[C@@H](N[S@@](=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C13H22NO4PS/c1-13(2,3)20(16)14-12(19(15,17-4)18-5)11-9-7-6-8-10-11/h6-10,12,14H,1-5H3/t12-,20+/m1/s1
InChIKeyPBZJVMCWYWZVFV-ODXCJYRJSA-N
MW319.36 g/mol
LogP3.22
Rot. Bonds6

About (S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 135069002) has the molecular formula C13H22NO4PS and a molecular weight of 319.36 g/mol. Its IUPAC name is (S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID135069002
Molecular FormulaC13H22NO4PS
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC Name(S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOP(=O)(OC)[C@@H](N[S@@](=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C13H22NO4PS/c1-13(2,3)20(16)14-12(19(15,17-4)18-5)11-9-7-6-8-10-11/h6-10,12,14H,1-5H3/t12-,20+/m1/s1
InChIKeyPBZJVMCWYWZVFV-ODXCJYRJSA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide (CID 135069002) is (S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide is COP(=O)(OC)[C@@H](N[S@@](=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of (S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is PBZJVMCWYWZVFV-ODXCJYRJSA-N. The full InChI is InChI=1S/C13H22NO4PS/c1-13(2,3)20(16)14-12(19(15,17-4)18-5)11-9-7-6-8-10-11/h6-10,12,14H,1-5H3/t12-,20+/m1/s1.
What are the key properties of (S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 319.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135069002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).