2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide

C22H16F3NO6S — CID 155346544

IUPAC2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(N(C(=O)c2cc(F)cc(F)c2F)S(=O)(=O)c2cc(OC)ccc2C=O)cc1
InChIInChI=1S/C22H16F3NO6S/c1-31-16-7-4-15(5-8-16)26(22(28)18-9-14(23)10-19(24)21(18)25)33(29,30)20-11-17(32-2)6-3-13(20)12-27/h3-12H,1-2H3
InChIKeyDVKJCOSMENCHPP-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.97
Rot. Bonds7

About 2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide

2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide (PubChem CID 155346544) has the molecular formula C22H16F3NO6S and a molecular weight of 479.43 g/mol. Its IUPAC name is 2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide
PubChem CID155346544
Molecular FormulaC22H16F3NO6S
Molecular Weight479.43 g/mol
Exact Mass479.07
IUPAC Name2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(N(C(=O)c2cc(F)cc(F)c2F)S(=O)(=O)c2cc(OC)ccc2C=O)cc1
InChIInChI=1S/C22H16F3NO6S/c1-31-16-7-4-15(5-8-16)26(22(28)18-9-14(23)10-19(24)21(18)25)33(29,30)20-11-17(32-2)6-3-13(20)12-27/h3-12H,1-2H3
InChIKeyDVKJCOSMENCHPP-UHFFFAOYSA-N
XLogP3.97
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide (CID 155346544) is 2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide is COc1ccc(N(C(=O)c2cc(F)cc(F)c2F)S(=O)(=O)c2cc(OC)ccc2C=O)cc1.
What is the InChIKey of 2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide?
The InChIKey is DVKJCOSMENCHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO6S/c1-31-16-7-4-15(5-8-16)26(22(28)18-9-14(23)10-19(24)21(18)25)33(29,30)20-11-17(32-2)6-3-13(20)12-27/h3-12H,1-2H3.
What are the key properties of 2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide?
2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide has a molecular weight of 479.43 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-N-(2-formyl-5-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 155346544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).