5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide

C25H17F4N3O4S — CID 66881770

IUPAC5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(F)c(F)c1)c1cncc(Oc2ccc(NCc3ccc(F)c(F)c3)cc2)c1
InChIInChI=1S/C25H17F4N3O4S/c26-21-7-1-15(9-23(21)28)12-31-17-2-4-18(5-3-17)36-19-10-16(13-30-14-19)25(33)32-37(34,35)20-6-8-22(27)24(29)11-20/h1-11,13-14,31H,12H2,(H,32,33)
InChIKeySNZRBDLXSJNUCU-UHFFFAOYSA-N
MW531.49 g/mol
LogP5.16
Rot. Bonds8

About 5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide

5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide (PubChem CID 66881770) has the molecular formula C25H17F4N3O4S and a molecular weight of 531.49 g/mol. Its IUPAC name is 5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide
PubChem CID66881770
Molecular FormulaC25H17F4N3O4S
Molecular Weight531.49 g/mol
Exact Mass531.09
IUPAC Name5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(F)c(F)c1)c1cncc(Oc2ccc(NCc3ccc(F)c(F)c3)cc2)c1
InChIInChI=1S/C25H17F4N3O4S/c26-21-7-1-15(9-23(21)28)12-31-17-2-4-18(5-3-17)36-19-10-16(13-30-14-19)25(33)32-37(34,35)20-6-8-22(27)24(29)11-20/h1-11,13-14,31H,12H2,(H,32,33)
InChIKeySNZRBDLXSJNUCU-UHFFFAOYSA-N
XLogP5.16
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide?
The IUPAC name of 5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide (CID 66881770) is 5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide is O=C(NS(=O)(=O)c1ccc(F)c(F)c1)c1cncc(Oc2ccc(NCc3ccc(F)c(F)c3)cc2)c1.
What is the InChIKey of 5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide?
The InChIKey is SNZRBDLXSJNUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3O4S/c26-21-7-1-15(9-23(21)28)12-31-17-2-4-18(5-3-17)36-19-10-16(13-30-14-19)25(33)32-37(34,35)20-6-8-22(27)24(29)11-20/h1-11,13-14,31H,12H2,(H,32,33).
What are the key properties of 5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide?
5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide has a molecular weight of 531.49 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,4-difluorophenyl)methylamino]phenoxy]-N-(3,4-difluorophenyl)sulfonylpyridine-3-carboxamide is sourced from PubChem (CID 66881770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).