2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C23H18F5N5O3S2 — CID 46841647

IUPAC2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CC(n2nccc2-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1
InChIInChI=1S/C23H18F5N5O3S2/c1-32-9-14(10-32)33-18(4-5-30-33)15-6-13(23(26,27)28)2-3-19(15)36-20-7-17(25)21(8-16(20)24)38(34,35)31-22-11-37-12-29-22/h2-8,11-12,14,31H,9-10H2,1H3
InChIKeyACGMRBYSTIBAPO-UHFFFAOYSA-N
MW571.55 g/mol
LogP5.38
Rot. Bonds7

About 2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide

2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 46841647) has the molecular formula C23H18F5N5O3S2 and a molecular weight of 571.55 g/mol. Its IUPAC name is 2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID46841647
Molecular FormulaC23H18F5N5O3S2
Molecular Weight571.55 g/mol
Exact Mass571.08
IUPAC Name2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CC(n2nccc2-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1
InChIInChI=1S/C23H18F5N5O3S2/c1-32-9-14(10-32)33-18(4-5-30-33)15-6-13(23(26,27)28)2-3-19(15)36-20-7-17(25)21(8-16(20)24)38(34,35)31-22-11-37-12-29-22/h2-8,11-12,14,31H,9-10H2,1H3
InChIKeyACGMRBYSTIBAPO-UHFFFAOYSA-N
XLogP5.38
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 46841647) is 2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN1CC(n2nccc2-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1.
What is the InChIKey of 2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is ACGMRBYSTIBAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N5O3S2/c1-32-9-14(10-32)33-18(4-5-30-33)15-6-13(23(26,27)28)2-3-19(15)36-20-7-17(25)21(8-16(20)24)38(34,35)31-22-11-37-12-29-22/h2-8,11-12,14,31H,9-10H2,1H3.
What are the key properties of 2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 571.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 46841647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).