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

C22H18ClF2N5O3S2 — CID 57494824

IUPAC5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C22H18ClF2N5O3S2/c1-29-9-14(10-29)30-18(4-5-27-30)15-6-13(24)2-3-19(15)33-20-8-17(25)21(7-16(20)23)35(31,32)28-22-11-34-12-26-22/h2-8,11-12,14,28H,9-10H2,1H3
InChIKeyWALRMCVOWIAQSY-UHFFFAOYSA-N
MW538.00 g/mol
LogP5.02
Rot. Bonds7

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

5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 57494824) has the molecular formula C22H18ClF2N5O3S2 and a molecular weight of 538.00 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID57494824
Molecular FormulaC22H18ClF2N5O3S2
Molecular Weight538.00 g/mol
Exact Mass537.05
IUPAC Name5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C22H18ClF2N5O3S2/c1-29-9-14(10-29)30-18(4-5-27-30)15-6-13(24)2-3-19(15)33-20-8-17(25)21(7-16(20)23)35(31,32)28-22-11-34-12-26-22/h2-8,11-12,14,28H,9-10H2,1H3
InChIKeyWALRMCVOWIAQSY-UHFFFAOYSA-N
XLogP5.02
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 57494824) is 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1.
What is the InChIKey of 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is WALRMCVOWIAQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O3S2/c1-29-9-14(10-29)30-18(4-5-27-30)15-6-13(24)2-3-19(15)33-20-8-17(25)21(7-16(20)23)35(31,32)28-22-11-34-12-26-22/h2-8,11-12,14,28H,9-10H2,1H3.
What are the key properties of 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 538.00 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 57494824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).