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2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C28H22F3NO5S — CID 129231611

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3NO5S/c1-18-6-8-19(9-7-18)27(33)20-10-12-23(13-11-20)37-24-14-15-25(36-2)26(17-24)38(34,35)32-22-5-3-4-21(16-22)28(29,30)31/h3-17,32H,1-2H3
InChIKeyUWIOXCWCUQWBEA-UHFFFAOYSA-N
MW541.55 g/mol
LogP6.85
Rot. Bonds8

About 2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 129231611) has the molecular formula C28H22F3NO5S and a molecular weight of 541.55 g/mol. Its IUPAC name is 2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID129231611
Molecular FormulaC28H22F3NO5S
Molecular Weight541.55 g/mol
Exact Mass541.12
IUPAC Name2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3NO5S/c1-18-6-8-19(9-7-18)27(33)20-10-12-23(13-11-20)37-24-14-15-25(36-2)26(17-24)38(34,35)32-22-5-3-4-21(16-22)28(29,30)31/h3-17,32H,1-2H3
InChIKeyUWIOXCWCUQWBEA-UHFFFAOYSA-N
XLogP6.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 129231611) is 2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is COc1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is UWIOXCWCUQWBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO5S/c1-18-6-8-19(9-7-18)27(33)20-10-12-23(13-11-20)37-24-14-15-25(36-2)26(17-24)38(34,35)32-22-5-3-4-21(16-22)28(29,30)31/h3-17,32H,1-2H3.
What are the key properties of 2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 541.55 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 129231611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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