(R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide

C22H26F3NO2S — CID 135005881

IUPAC(R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C(C[C@H](N[S@](=O)C(C)(C)C)c1ccc(C(F)(F)F)cc1)c1cccc(OC)c1
InChIInChI=1S/C22H26F3NO2S/c1-15(17-7-6-8-19(14-17)28-5)13-20(26-29(27)21(2,3)4)16-9-11-18(12-10-16)22(23,24)25/h6-12,14,20,26H,1,13H2,2-5H3/t20-,29+/m0/s1
InChIKeyQWWGBZLHFIAHKG-AFJIDDCJSA-N
MW425.52 g/mol
LogP5.91
Rot. Bonds7

About (R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 135005881) has the molecular formula C22H26F3NO2S and a molecular weight of 425.52 g/mol. Its IUPAC name is (R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID135005881
Molecular FormulaC22H26F3NO2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name(R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C(C[C@H](N[S@](=O)C(C)(C)C)c1ccc(C(F)(F)F)cc1)c1cccc(OC)c1
InChIInChI=1S/C22H26F3NO2S/c1-15(17-7-6-8-19(14-17)28-5)13-20(26-29(27)21(2,3)4)16-9-11-18(12-10-16)22(23,24)25/h6-12,14,20,26H,1,13H2,2-5H3/t20-,29+/m0/s1
InChIKeyQWWGBZLHFIAHKG-AFJIDDCJSA-N
XLogP5.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide (CID 135005881) is (R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide is C=C(C[C@H](N[S@](=O)C(C)(C)C)c1ccc(C(F)(F)F)cc1)c1cccc(OC)c1.
What is the InChIKey of (R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is QWWGBZLHFIAHKG-AFJIDDCJSA-N. The full InChI is InChI=1S/C22H26F3NO2S/c1-15(17-7-6-8-19(14-17)28-5)13-20(26-29(27)21(2,3)4)16-9-11-18(12-10-16)22(23,24)25/h6-12,14,20,26H,1,13H2,2-5H3/t20-,29+/m0/s1.
What are the key properties of (R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 425.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135005881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).