2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide

C27H26F3NOS — CID 171932370

IUPAC2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
SMILESCc1c(/C=C/c2cc(C=NS(=O)C(C)(C)C)ccc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C27H26F3NOS/c1-19-21(11-8-12-24(19)22-9-6-5-7-10-22)14-15-23-17-20(13-16-25(23)27(28,29)30)18-31-33(32)26(2,3)4/h5-18H,1-4H3/b15-14+,31-18?
InChIKeyGYNBWJPRKYPFEU-VSWQJDHGSA-N
MW469.57 g/mol
LogP7.73
Rot. Bonds5

About 2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide

2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide (PubChem CID 171932370) has the molecular formula C27H26F3NOS and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
PubChem CID171932370
Molecular FormulaC27H26F3NOS
Molecular Weight469.57 g/mol
Exact Mass469.17
IUPAC Name2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
SMILESCc1c(/C=C/c2cc(C=NS(=O)C(C)(C)C)ccc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C27H26F3NOS/c1-19-21(11-8-12-24(19)22-9-6-5-7-10-22)14-15-23-17-20(13-16-25(23)27(28,29)30)18-31-33(32)26(2,3)4/h5-18H,1-4H3/b15-14+,31-18?
InChIKeyGYNBWJPRKYPFEU-VSWQJDHGSA-N
XLogP7.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide (CID 171932370) is 2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide is Cc1c(/C=C/c2cc(C=NS(=O)C(C)(C)C)ccc2C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of 2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide?
The InChIKey is GYNBWJPRKYPFEU-VSWQJDHGSA-N. The full InChI is InChI=1S/C27H26F3NOS/c1-19-21(11-8-12-24(19)22-9-6-5-7-10-22)14-15-23-17-20(13-16-25(23)27(28,29)30)18-31-33(32)26(2,3)4/h5-18H,1-4H3/b15-14+,31-18?.
What are the key properties of 2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide?
2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide has a molecular weight of 469.57 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 171932370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).