(S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide

C23H28F3NOS — CID 163849727

IUPAC(S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@](/C=C/CCCc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H28F3NOS/c1-21(2,3)29(28)27-22(23(24,25)26,20-16-10-5-11-17-20)18-12-6-9-15-19-13-7-4-8-14-19/h4-5,7-8,10-14,16-18,27H,6,9,15H2,1-3H3/b18-12+/t22-,29+/m1/s1
InChIKeyOTHWCFYREFKTSZ-IWNMQKBKSA-N
MW423.54 g/mol
LogP6.08
Rot. Bonds8

About (S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide

(S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide (PubChem CID 163849727) has the molecular formula C23H28F3NOS and a molecular weight of 423.54 g/mol. Its IUPAC name is (S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide
PubChem CID163849727
Molecular FormulaC23H28F3NOS
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name(S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@](/C=C/CCCc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H28F3NOS/c1-21(2,3)29(28)27-22(23(24,25)26,20-16-10-5-11-17-20)18-12-6-9-15-19-13-7-4-8-14-19/h4-5,7-8,10-14,16-18,27H,6,9,15H2,1-3H3/b18-12+/t22-,29+/m1/s1
InChIKeyOTHWCFYREFKTSZ-IWNMQKBKSA-N
XLogP6.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide
CID 102178621
(R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide
CID 134996941
(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-phenyl-1-thiophen-2-ylethyl]propane-2-sulfinamide
CID 72714285
(R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide
CID 71812840
N-methyl-7-phenylhept-3-en-1-amine
CID 79592715
N-(1,4-diphenylbutan-2-yl)-2-methylpropane-2-sulfinamide
CID 101420817
(E)-6-phenylhex-2-enal
CID 5368478
(5,5,5-trifluoro-4,4-dimethylpentyl)benzene
CID 145046793
(S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide
CID 46946716
2-methyl-N-[(2R)-3-methyl-2-phenylbutan-2-yl]propane-2-sulfinamide
CID 15370362
(S)-N-[(1R)-1-diethylphosphoryl-1-phenylethyl]-2-methylpropane-2-sulfinamide
CID 135006095
(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
CID 59627207

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide (CID 163849727) is (S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@](/C=C/CCCc1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide?
The InChIKey is OTHWCFYREFKTSZ-IWNMQKBKSA-N. The full InChI is InChI=1S/C23H28F3NOS/c1-21(2,3)29(28)27-22(23(24,25)26,20-16-10-5-11-17-20)18-12-6-9-15-19-13-7-4-8-14-19/h4-5,7-8,10-14,16-18,27H,6,9,15H2,1-3H3/b18-12+/t22-,29+/m1/s1.
What are the key properties of (S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide?
(S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide has a molecular weight of 423.54 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 163849727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).