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

C17H22NO4PS — CID 10992203

IUPAC(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
SMILESCOP(=O)(C[C@H](N[S@@](=O)c1ccc(C)cc1)c1ccccc1)OC
InChIInChI=1S/C17H22NO4PS/c1-14-9-11-16(12-10-14)24(20)18-17(13-23(19,21-2)22-3)15-7-5-4-6-8-15/h4-12,17-18H,13H2,1-3H3/t17-,24-/m0/s1
InChIKeyQVINASSNVMMMKI-XDHUDOTRSA-N
MW367.41 g/mol
LogP3.83
Rot. Bonds8

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

(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide (PubChem CID 10992203) has the molecular formula C17H22NO4PS and a molecular weight of 367.41 g/mol. Its IUPAC name is (S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
PubChem CID10992203
Molecular FormulaC17H22NO4PS
Molecular Weight367.41 g/mol
Exact Mass367.10
IUPAC Name(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
SMILESCOP(=O)(C[C@H](N[S@@](=O)c1ccc(C)cc1)c1ccccc1)OC
InChIInChI=1S/C17H22NO4PS/c1-14-9-11-16(12-10-14)24(20)18-17(13-23(19,21-2)22-3)15-7-5-4-6-8-15/h4-12,17-18H,13H2,1-3H3/t17-,24-/m0/s1
InChIKeyQVINASSNVMMMKI-XDHUDOTRSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide
CID 11067199
N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide
CID 177407076
(S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide
CID 11732961
N-ethyl-2-(4-methylphenyl)sulfinyl-1-phenylethanamine
CID 64658277
methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
CID 10759809
methyl (Z)-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100932410
1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene
CID 13012381
methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
CID 100932406
4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide
CID 101349625
N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-3-phenylpropyl]-4-methylbenzenesulfinamide
CID 23420563
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide?
The IUPAC name of (S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide (CID 10992203) is (S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for (S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide?
The canonical SMILES for (S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide is COP(=O)(C[C@H](N[S@@](=O)c1ccc(C)cc1)c1ccccc1)OC.
What is the InChIKey of (S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide?
The InChIKey is QVINASSNVMMMKI-XDHUDOTRSA-N. The full InChI is InChI=1S/C17H22NO4PS/c1-14-9-11-16(12-10-14)24(20)18-17(13-23(19,21-2)22-3)15-7-5-4-6-8-15/h4-12,17-18H,13H2,1-3H3/t17-,24-/m0/s1.
What are the key properties of (S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide?
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide has a molecular weight of 367.41 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 10992203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).