N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide

C23H36NO5PSSi — CID 177407076

IUPACN-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide
SMILESCOP(=O)(OC)[C@H](NS(=O)c1ccc(C)cc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H36NO5PSSi/c1-18-14-16-20(17-15-18)31(26)24-22(30(25,27-5)28-6)21(19-12-10-9-11-13-19)29-32(7,8)23(2,3)4/h9-17,21-22,24H,1-8H3/t21-,22-,31?/m0/s1
InChIKeyUQFXKLVPHHDXAQ-PCSXXEMLSA-N
MW497.67 g/mol
LogP6.18
Rot. Bonds10

About N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide

N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide (PubChem CID 177407076) has the molecular formula C23H36NO5PSSi and a molecular weight of 497.67 g/mol. Its IUPAC name is N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide
PubChem CID177407076
Molecular FormulaC23H36NO5PSSi
Molecular Weight497.67 g/mol
Exact Mass497.18
IUPAC NameN-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide
SMILESCOP(=O)(OC)[C@H](NS(=O)c1ccc(C)cc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H36NO5PSSi/c1-18-14-16-20(17-15-18)31(26)24-22(30(25,27-5)28-6)21(19-12-10-9-11-13-19)29-32(7,8)23(2,3)4/h9-17,21-22,24H,1-8H3/t21-,22-,31?/m0/s1
InChIKeyUQFXKLVPHHDXAQ-PCSXXEMLSA-N
XLogP6.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.67
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-3-phenylpropyl]-4-methylbenzenesulfinamide
CID 23420563
(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide
CID 11067199
N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide
CID 102010983
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203
[(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate
CID 10840087
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate
CID 101058380
(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol
CID 11352483
tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(4-phenylphenyl)ethoxy]-dimethylsilane
CID 11467474
(S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide
CID 11732961
[(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate
CID 11341897
(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-methyl-1-phenylpropan-2-amine
CID 122223185

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide?
The IUPAC name of N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide (CID 177407076) is N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide?
The canonical SMILES for N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide is COP(=O)(OC)[C@H](NS(=O)c1ccc(C)cc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide?
The InChIKey is UQFXKLVPHHDXAQ-PCSXXEMLSA-N. The full InChI is InChI=1S/C23H36NO5PSSi/c1-18-14-16-20(17-15-18)31(26)24-22(30(25,27-5)28-6)21(19-12-10-9-11-13-19)29-32(7,8)23(2,3)4/h9-17,21-22,24H,1-8H3/t21-,22-,31?/m0/s1.
What are the key properties of N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide?
N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide has a molecular weight of 497.67 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 177407076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).