2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide

C18H20F3NO3S — CID 56764228

IUPAC2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC(O)(c2ccccc2)C(F)(F)F)cc1C
InChIInChI=1S/C18H20F3NO3S/c1-12-9-14(3)16(10-13(12)2)26(24,25)22-11-17(23,18(19,20)21)15-7-5-4-6-8-15/h4-10,22-23H,11H2,1-3H3
InChIKeyIKPZFNDBHCQTPH-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.34
Rot. Bonds5

About 2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide

2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide (PubChem CID 56764228) has the molecular formula C18H20F3NO3S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
PubChem CID56764228
Molecular FormulaC18H20F3NO3S
Molecular Weight387.42 g/mol
Exact Mass387.11
IUPAC Name2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC(O)(c2ccccc2)C(F)(F)F)cc1C
InChIInChI=1S/C18H20F3NO3S/c1-12-9-14(3)16(10-13(12)2)26(24,25)22-11-17(23,18(19,20)21)15-7-5-4-6-8-15/h4-10,22-23H,11H2,1-3H3
InChIKeyIKPZFNDBHCQTPH-UHFFFAOYSA-N
XLogP3.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The IUPAC name of 2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide (CID 56764228) is 2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The canonical SMILES for 2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCC(O)(c2ccccc2)C(F)(F)F)cc1C.
What is the InChIKey of 2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The InChIKey is IKPZFNDBHCQTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO3S/c1-12-9-14(3)16(10-13(12)2)26(24,25)22-11-17(23,18(19,20)21)15-7-5-4-6-8-15/h4-10,22-23H,11H2,1-3H3.
What are the key properties of 2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide has a molecular weight of 387.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 56764228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).