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

C18H20F3NO4S — CID 56764234

IUPAC2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H20F3NO4S/c1-12-9-15(26-3)16(10-13(12)2)27(24,25)22-11-17(23,18(19,20)21)14-7-5-4-6-8-14/h4-10,22-23H,11H2,1-3H3
InChIKeyNEARKJJEJZBDEH-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.04
Rot. Bonds6

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

2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide (PubChem CID 56764234) has the molecular formula C18H20F3NO4S and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
PubChem CID56764234
Molecular FormulaC18H20F3NO4S
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC Name2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H20F3NO4S/c1-12-9-15(26-3)16(10-13(12)2)27(24,25)22-11-17(23,18(19,20)21)14-7-5-4-6-8-14/h4-10,22-23H,11H2,1-3H3
InChIKeyNEARKJJEJZBDEH-UHFFFAOYSA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The IUPAC name of 2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide (CID 56764234) is 2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The canonical SMILES for 2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NCC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The InChIKey is NEARKJJEJZBDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4S/c1-12-9-15(26-3)16(10-13(12)2)27(24,25)22-11-17(23,18(19,20)21)14-7-5-4-6-8-14/h4-10,22-23H,11H2,1-3H3.
What are the key properties of 2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide has a molecular weight of 403.42 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 56764234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).