N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

C18H20F3NO4S — CID 56765488

IUPACN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4S/c1-11-8-16(26-3)17(9-12(11)2)27(24,25)22-10-15(23)13-4-6-14(7-5-13)18(19,20)21/h4-9,15,22-23H,10H2,1-3H3
InChIKeyLEEGREIJQKHCQU-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.34
Rot. Bonds6

About N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (PubChem CID 56765488) has the molecular formula C18H20F3NO4S and a molecular weight of 403.42 g/mol. Its IUPAC name is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
PubChem CID56765488
Molecular FormulaC18H20F3NO4S
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4S/c1-11-8-16(26-3)17(9-12(11)2)27(24,25)22-10-15(23)13-4-6-14(7-5-13)18(19,20)21/h4-9,15,22-23H,10H2,1-3H3
InChIKeyLEEGREIJQKHCQU-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (CID 56765488) is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NCC(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The InChIKey is LEEGREIJQKHCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4S/c1-11-8-16(26-3)17(9-12(11)2)27(24,25)22-10-15(23)13-4-6-14(7-5-13)18(19,20)21/h4-9,15,22-23H,10H2,1-3H3.
What are the key properties of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide has a molecular weight of 403.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 56765488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).