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

C22H16F5N5O3S2 — CID 70866438

IUPAC4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccnn2C2CNC2)cc1F
InChIInChI=1S/C22H16F5N5O3S2/c23-15-7-20(37(33,34)31-21-10-36-11-29-21)16(24)6-19(15)35-18-2-1-12(22(25,26)27)5-14(18)17-3-4-30-32(17)13-8-28-9-13/h1-7,10-11,13,28,31H,8-9H2
InChIKeyBOBKGTBJONUQKW-UHFFFAOYSA-N
MW557.53 g/mol
LogP5.04
Rot. Bonds7

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

4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 70866438) has the molecular formula C22H16F5N5O3S2 and a molecular weight of 557.53 g/mol. Its IUPAC name is 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID70866438
Molecular FormulaC22H16F5N5O3S2
Molecular Weight557.53 g/mol
Exact Mass557.06
IUPAC Name4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccnn2C2CNC2)cc1F
InChIInChI=1S/C22H16F5N5O3S2/c23-15-7-20(37(33,34)31-21-10-36-11-29-21)16(24)6-19(15)35-18-2-1-12(22(25,26)27)5-14(18)17-3-4-30-32(17)13-8-28-9-13/h1-7,10-11,13,28,31H,8-9H2
InChIKeyBOBKGTBJONUQKW-UHFFFAOYSA-N
XLogP5.04
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 70866438) is 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccnn2C2CNC2)cc1F.
What is the InChIKey of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is BOBKGTBJONUQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N5O3S2/c23-15-7-20(37(33,34)31-21-10-36-11-29-21)16(24)6-19(15)35-18-2-1-12(22(25,26)27)5-14(18)17-3-4-30-32(17)13-8-28-9-13/h1-7,10-11,13,28,31H,8-9H2.
What are the key properties of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 557.53 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 70866438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).