(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide

C12H20NO5PS — CID 11067199

IUPAC(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide
SMILESCOP(=O)(OC)[C@@H](N[S@@](=O)c1ccc(C)cc1)[C@H](C)O
InChIInChI=1S/C12H20NO5PS/c1-9-5-7-11(8-6-9)20(16)13-12(10(2)14)19(15,17-3)18-4/h5-8,10,12-14H,1-4H3/t10-,12+,20-/m0/s1
InChIKeyVZGHLWZCHWEUPB-PCIORBNZSA-N
MW321.34 g/mol
LogP1.80
Rot. Bonds7

About (S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide

(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide (PubChem CID 11067199) has the molecular formula C12H20NO5PS and a molecular weight of 321.34 g/mol. Its IUPAC name is (S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide
PubChem CID11067199
Molecular FormulaC12H20NO5PS
Molecular Weight321.34 g/mol
Exact Mass321.08
IUPAC Name(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide
SMILESCOP(=O)(OC)[C@@H](N[S@@](=O)c1ccc(C)cc1)[C@H](C)O
InChIInChI=1S/C12H20NO5PS/c1-9-5-7-11(8-6-9)20(16)13-12(10(2)14)19(15,17-3)18-4/h5-8,10,12-14H,1-4H3/t10-,12+,20-/m0/s1
InChIKeyVZGHLWZCHWEUPB-PCIORBNZSA-N
XLogP1.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide
CID 177407076
N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-3-phenylpropyl]-4-methylbenzenesulfinamide
CID 23420563
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203
1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene
CID 10968485
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
(1R,2R)-1-dimethoxyphosphoryl-2-(4-methylphenyl)propan-1-ol
CID 72715863
4-methyl-N-[1-(methylamino)propan-2-yl]benzenesulfinamide
CID 142604028
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate
CID 151229341
(3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol
CID 11391621
(2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide
CID 102085256
methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
CID 10759809

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide?
The IUPAC name of (S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide (CID 11067199) is (S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for (S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide?
The canonical SMILES for (S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide is COP(=O)(OC)[C@@H](N[S@@](=O)c1ccc(C)cc1)[C@H](C)O.
What is the InChIKey of (S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide?
The InChIKey is VZGHLWZCHWEUPB-PCIORBNZSA-N. The full InChI is InChI=1S/C12H20NO5PS/c1-9-5-7-11(8-6-9)20(16)13-12(10(2)14)19(15,17-3)18-4/h5-8,10,12-14H,1-4H3/t10-,12+,20-/m0/s1.
What are the key properties of (S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide?
(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide has a molecular weight of 321.34 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 11067199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).