2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide

C18H20F3NO2S2 — CID 24983460

IUPAC2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CSc2ccccc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H20F3NO2S2/c1-12-9-13(2)17(14(3)10-12)26(23,24)22-16(18(19,20)21)11-25-15-7-5-4-6-8-15/h4-10,16,22H,11H2,1-3H3
InChIKeyXZOCWBJVVFJEFU-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.61
Rot. Bonds6

About 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide

2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 24983460) has the molecular formula C18H20F3NO2S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID24983460
Molecular FormulaC18H20F3NO2S2
Molecular Weight403.49 g/mol
Exact Mass403.09
IUPAC Name2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CSc2ccccc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H20F3NO2S2/c1-12-9-13(2)17(14(3)10-12)26(23,24)22-16(18(19,20)21)11-25-15-7-5-4-6-8-15/h4-10,16,22H,11H2,1-3H3
InChIKeyXZOCWBJVVFJEFU-UHFFFAOYSA-N
XLogP4.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide (CID 24983460) is 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(CSc2ccccc2)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is XZOCWBJVVFJEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2S2/c1-12-9-13(2)17(14(3)10-12)26(23,24)22-16(18(19,20)21)11-25-15-7-5-4-6-8-15/h4-10,16,22H,11H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide?
2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 403.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 24983460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).