2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide

C28H30F3NOS — CID 155160256

IUPAC2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
SMILESCc1c(/C=C/c2cc(C(C)NS(=O)C(C)(C)C)ccc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C28H30F3NOS/c1-19-21(12-9-13-25(19)22-10-7-6-8-11-22)14-15-24-18-23(16-17-26(24)28(29,30)31)20(2)32-34(33)27(3,4)5/h6-18,20,32H,1-5H3/b15-14+
InChIKeyMGAOITJISNWYGW-CCEZHUSRSA-N
MW485.62 g/mol
LogP7.96
Rot. Bonds6

About 2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide

2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide (PubChem CID 155160256) has the molecular formula C28H30F3NOS and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
PubChem CID155160256
Molecular FormulaC28H30F3NOS
Molecular Weight485.62 g/mol
Exact Mass485.20
IUPAC Name2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
SMILESCc1c(/C=C/c2cc(C(C)NS(=O)C(C)(C)C)ccc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C28H30F3NOS/c1-19-21(12-9-13-25(19)22-10-7-6-8-11-22)14-15-24-18-23(16-17-26(24)28(29,30)31)20(2)32-34(33)27(3,4)5/h6-18,20,32H,1-5H3/b15-14+
InChIKeyMGAOITJISNWYGW-CCEZHUSRSA-N
XLogP7.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide (CID 155160256) is 2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide is Cc1c(/C=C/c2cc(C(C)NS(=O)C(C)(C)C)ccc2C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of 2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide?
The InChIKey is MGAOITJISNWYGW-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H30F3NOS/c1-19-21(12-9-13-25(19)22-10-7-6-8-11-22)14-15-24-18-23(16-17-26(24)28(29,30)31)20(2)32-34(33)27(3,4)5/h6-18,20,32H,1-5H3/b15-14+.
What are the key properties of 2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide?
2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide has a molecular weight of 485.62 g/mol, XLogP of 7.96, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide is sourced from PubChem (CID 155160256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).