N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide

C20H36NO5PS — CID 102507556

IUPACN-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide
SMILESCCOC(C)(OCC)P(=O)(C[C@H](NS(=O)C(C)(C)C)c1ccccc1)OCC
InChIInChI=1S/C20H36NO5PS/c1-8-24-20(7,25-9-2)27(22,26-10-3)16-18(17-14-12-11-13-15-17)21-28(23)19(4,5)6/h11-15,18,21H,8-10,16H2,1-7H3/t18-,27?,28?/m0/s1
InChIKeyBOKVJZFHWOXMTG-WBZDIBOQSA-N
MW433.55 g/mol
LogP4.84
Rot. Bonds12

About N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide (PubChem CID 102507556) has the molecular formula C20H36NO5PS and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide
PubChem CID102507556
Molecular FormulaC20H36NO5PS
Molecular Weight433.55 g/mol
Exact Mass433.21
IUPAC NameN-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide
SMILESCCOC(C)(OCC)P(=O)(C[C@H](NS(=O)C(C)(C)C)c1ccccc1)OCC
InChIInChI=1S/C20H36NO5PS/c1-8-24-20(7,25-9-2)27(22,26-10-3)16-18(17-14-12-11-13-15-17)21-28(23)19(4,5)6/h11-15,18,21H,8-10,16H2,1-7H3/t18-,27?,28?/m0/s1
InChIKeyBOKVJZFHWOXMTG-WBZDIBOQSA-N
XLogP4.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.84
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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Related Compounds

(1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine
CID 134847442
(S)-N-[(R)-dimethoxyphosphoryl(phenyl)methyl]-2-methylpropane-2-sulfinamide
CID 135069002
N-[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 102395999
Ethyl 4-((S)-((R)-1,1-dimethylethylsulfinamido)(phenyl)methyl)phenyl(methyl)phosphinate
CID 89472210
Ethyl 3-((S)-((S)-1,1dimethylethylsulfinamido)(phenyl)methyl)phenyl(methyl)phosphinate
CID 117701946
Ethyl 3-((R)-((R)-1,1-dimethylethylsulfinamido)(phenyl)methyl)phenyl(methyl)phosphinate
CID 117702161
Ethyl 4-((R)-((R)-1,1-dimethylethylsulfinamido)(phenyl)methyl)phenyl(methyl)phosphinate
CID 117702199
Ethyl 4-((S)-cyclohexyl((S)-1,1-dimethylethylsulfinamido)methyl)phenyl(methyl)phosphinate
CID 117702214
(R)-N-[(R)-cyclohexyl-[4-[ethoxy(methyl)phosphoryl]phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 117702328
N-[1-[4-[ethoxy(methyl)phosphoryl]phenyl]propyl]-2-methylpropane-2-sulfinamide
CID 123717593
N-[cyclohexyl-[4-[ethoxy(methyl)phosphoryl]phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 123860966
(R)-N-[(1R)-1-[4-[ethoxy(methyl)phosphoryl]phenyl]propyl]-2-methylpropane-2-sulfinamide
CID 145549798

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide (CID 102507556) is N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide is CCOC(C)(OCC)P(=O)(C[C@H](NS(=O)C(C)(C)C)c1ccccc1)OCC.
What is the InChIKey of N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is BOKVJZFHWOXMTG-WBZDIBOQSA-N. The full InChI is InChI=1S/C20H36NO5PS/c1-8-24-20(7,25-9-2)27(22,26-10-3)16-18(17-14-12-11-13-15-17)21-28(23)19(4,5)6/h11-15,18,21H,8-10,16H2,1-7H3/t18-,27?,28?/m0/s1.
What are the key properties of N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 433.55 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 102507556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).