(S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide

C21H27NO2S — CID 134941098

IUPAC(S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C[C@@H](c1ccccc1)[C@H](N[S@@](=O)C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C21H27NO2S/c1-6-19(16-10-8-7-9-11-16)20(22-25(23)21(2,3)4)17-12-14-18(24-5)15-13-17/h6-15,19-20,22H,1H2,2-5H3/t19-,20+,25-/m0/s1
InChIKeyMWBZYJXYORCWLI-DFIYOIEZSA-N
MW357.52 g/mol
LogP4.76
Rot. Bonds7

About (S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 134941098) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID134941098
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C[C@@H](c1ccccc1)[C@H](N[S@@](=O)C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C21H27NO2S/c1-6-19(16-10-8-7-9-11-16)20(22-25(23)21(2,3)4)17-12-14-18(24-5)15-13-17/h6-15,19-20,22H,1H2,2-5H3/t19-,20+,25-/m0/s1
InChIKeyMWBZYJXYORCWLI-DFIYOIEZSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 53241861
(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
(R)-2-methyl-N-[(3R,4S)-2-methyl-4-phenylhex-5-en-3-yl]propane-2-sulfinamide
CID 134968659
N-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416899
(R)-2-methyl-N-[(1R)-2-methyl-1-phenylpropyl]propane-2-sulfinamide
CID 15455980
1-methoxy-4-[(1R)-1-phenylprop-2-enyl]benzene
CID 102287060
methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate
CID 122210226
methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate
CID 59927754
(R)-N-[(1R)-1-fluoro-1-phenylbut-3-en-2-yl]-2-methylpropane-2-sulfinamide
CID 67270473
2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide
CID 122214260
(R)-N-[(1R)-2-[2-(2-hydroxyethyl)phenyl]-1-(4-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 46845201
(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 166597619

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide (CID 134941098) is (S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide is C=C[C@@H](c1ccccc1)[C@H](N[S@@](=O)C(C)(C)C)c1ccc(OC)cc1.
What is the InChIKey of (S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is MWBZYJXYORCWLI-DFIYOIEZSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-6-19(16-10-8-7-9-11-16)20(22-25(23)21(2,3)4)17-12-14-18(24-5)15-13-17/h6-15,19-20,22H,1H2,2-5H3/t19-,20+,25-/m0/s1.
What are the key properties of (S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 357.52 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134941098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).