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

C23H29N3O2SSi — CID 102010983

IUPACN-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide
SMILESCc1ccc(S(=O)N[C@@H](c2ccccc2)C(C#N)(C#N)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C23H29N3O2SSi/c1-18-12-14-20(15-13-18)29(27)26-21(19-10-8-7-9-11-19)23(16-24,17-25)28-30(5,6)22(2,3)4/h7-15,21,26H,1-6H3/t21-,29?/m0/s1
InChIKeyGEYZFYDEVQSUDR-TYKNXJODSA-N
MW439.66 g/mol
LogP5.16
Rot. Bonds7

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

N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide (PubChem CID 102010983) has the molecular formula C23H29N3O2SSi and a molecular weight of 439.66 g/mol. Its IUPAC name is N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide
PubChem CID102010983
Molecular FormulaC23H29N3O2SSi
Molecular Weight439.66 g/mol
Exact Mass439.17
IUPAC NameN-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide
SMILESCc1ccc(S(=O)N[C@@H](c2ccccc2)C(C#N)(C#N)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C23H29N3O2SSi/c1-18-12-14-20(15-13-18)29(27)26-21(19-10-8-7-9-11-19)23(16-24,17-25)28-30(5,6)22(2,3)4/h7-15,21,26H,1-6H3/t21-,29?/m0/s1
InChIKeyGEYZFYDEVQSUDR-TYKNXJODSA-N
XLogP5.16
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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
(S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide
CID 11732961
N-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]-4-methylbenzenesulfinamide
CID 69078981
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide
CID 102397854
N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-3-phenylpropyl]-4-methylbenzenesulfinamide
CID 23420563
methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate
CID 102210525
1-methyl-4-(2-phenylpropan-2-ylsulfinyl)benzene
CID 10825129
(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide
CID 11244818
methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
CID 100932406
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203
4-methyl-N-[(S)-(2-methyl-1,3-dithian-2-yl)-phenylmethyl]benzenesulfinamide
CID 101349625
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide?
The IUPAC name of N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide (CID 102010983) is N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide?
The canonical SMILES for N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide is Cc1ccc(S(=O)N[C@@H](c2ccccc2)C(C#N)(C#N)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide?
The InChIKey is GEYZFYDEVQSUDR-TYKNXJODSA-N. The full InChI is InChI=1S/C23H29N3O2SSi/c1-18-12-14-20(15-13-18)29(27)26-21(19-10-8-7-9-11-19)23(16-24,17-25)28-30(5,6)22(2,3)4/h7-15,21,26H,1-6H3/t21-,29?/m0/s1.
What are the key properties of N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide?
N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide has a molecular weight of 439.66 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 102010983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).