2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide

C17H23F4NO2S — CID 72802477

IUPAC2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide
SMILESCOc1ccc(F)cc1C(C)(C)CC(=NS(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H23F4NO2S/c1-15(2,3)25(23)22-14(17(19,20)21)10-16(4,5)12-9-11(18)7-8-13(12)24-6/h7-9H,10H2,1-6H3
InChIKeyJFLWUXTURMBWPD-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.97
Rot. Bonds5

About 2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide

2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide (PubChem CID 72802477) has the molecular formula C17H23F4NO2S and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide
PubChem CID72802477
Molecular FormulaC17H23F4NO2S
Molecular Weight381.44 g/mol
Exact Mass381.14
IUPAC Name2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide
SMILESCOc1ccc(F)cc1C(C)(C)CC(=NS(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H23F4NO2S/c1-15(2,3)25(23)22-14(17(19,20)21)10-16(4,5)12-9-11(18)7-8-13(12)24-6/h7-9H,10H2,1-6H3
InChIKeyJFLWUXTURMBWPD-UHFFFAOYSA-N
XLogP4.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide (CID 72802477) is 2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide is COc1ccc(F)cc1C(C)(C)CC(=NS(=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide?
The InChIKey is JFLWUXTURMBWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F4NO2S/c1-15(2,3)25(23)22-14(17(19,20)21)10-16(4,5)12-9-11(18)7-8-13(12)24-6/h7-9H,10H2,1-6H3.
What are the key properties of 2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide?
2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide has a molecular weight of 381.44 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ylidene]propane-2-sulfinamide is sourced from PubChem (CID 72802477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).