2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide

C25H27F8NO3S — CID 86685885

IUPAC2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide
SMILESCc1ccc(C(=O)C(F)(F)C(NS(=O)C(C)(C)C)(c2ccc(OCCCC(F)(F)F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C25H27F8NO3S/c1-16-6-8-17(9-7-16)20(35)24(29,30)23(25(31,32)33,34-38(36)21(2,3)4)18-10-12-19(13-11-18)37-15-5-14-22(26,27)28/h6-13,34H,5,14-15H2,1-4H3
InChIKeyCQSDHPJTNKDASY-UHFFFAOYSA-N
MW573.55 g/mol
LogP7.04
Rot. Bonds10

About 2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide

2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide (PubChem CID 86685885) has the molecular formula C25H27F8NO3S and a molecular weight of 573.55 g/mol. Its IUPAC name is 2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide
PubChem CID86685885
Molecular FormulaC25H27F8NO3S
Molecular Weight573.55 g/mol
Exact Mass573.16
IUPAC Name2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide
SMILESCc1ccc(C(=O)C(F)(F)C(NS(=O)C(C)(C)C)(c2ccc(OCCCC(F)(F)F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C25H27F8NO3S/c1-16-6-8-17(9-7-16)20(35)24(29,30)23(25(31,32)33,34-38(36)21(2,3)4)18-10-12-19(13-11-18)37-15-5-14-22(26,27)28/h6-13,34H,5,14-15H2,1-4H3
InChIKeyCQSDHPJTNKDASY-UHFFFAOYSA-N
XLogP7.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide (CID 86685885) is 2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide is Cc1ccc(C(=O)C(F)(F)C(NS(=O)C(C)(C)C)(c2ccc(OCCCC(F)(F)F)cc2)C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide?
The InChIKey is CQSDHPJTNKDASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F8NO3S/c1-16-6-8-17(9-7-16)20(35)24(29,30)23(25(31,32)33,34-38(36)21(2,3)4)18-10-12-19(13-11-18)37-15-5-14-22(26,27)28/h6-13,34H,5,14-15H2,1-4H3.
What are the key properties of 2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide?
2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide has a molecular weight of 573.55 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 86685885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).