2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide

C20H22F3NO4S — CID 175545105

IUPAC2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C)cc2C(C)(C)C)c(C(=O)C(F)(F)F)c1
InChIInChI=1S/C20H22F3NO4S/c1-12-6-9-17(15(10-12)19(2,3)4)29(26,27)24-16-8-7-13(28-5)11-14(16)18(25)20(21,22)23/h6-11,24H,1-5H3
InChIKeyWXVFQSXUBQILQN-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.85
Rot. Bonds5

About 2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide

2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 175545105) has the molecular formula C20H22F3NO4S and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID175545105
Molecular FormulaC20H22F3NO4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC Name2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C)cc2C(C)(C)C)c(C(=O)C(F)(F)F)c1
InChIInChI=1S/C20H22F3NO4S/c1-12-6-9-17(15(10-12)19(2,3)4)29(26,27)24-16-8-7-13(28-5)11-14(16)18(25)20(21,22)23/h6-11,24H,1-5H3
InChIKeyWXVFQSXUBQILQN-UHFFFAOYSA-N
XLogP4.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide (CID 175545105) is 2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(C)cc2C(C)(C)C)c(C(=O)C(F)(F)F)c1.
What is the InChIKey of 2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is WXVFQSXUBQILQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4S/c1-12-6-9-17(15(10-12)19(2,3)4)29(26,27)24-16-8-7-13(28-5)11-14(16)18(25)20(21,22)23/h6-11,24H,1-5H3.
What are the key properties of 2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide?
2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 429.46 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 175545105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).