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

C22H17ClF4N6O4S2 — CID 71716311

IUPAC5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCN1CC(n2nccc2-c2cc(OC(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)C1
InChIInChI=1S/C22H17ClF4N6O4S2/c1-32-9-12(10-32)33-17(4-5-29-33)14-6-13(37-22(25,26)27)2-3-18(14)36-19-8-16(24)20(7-15(19)23)39(34,35)31-21-30-28-11-38-21/h2-8,11-12H,9-10H2,1H3,(H,30,31)
InChIKeyOCLPFGVZNJQHDC-UHFFFAOYSA-N
MW605.00 g/mol
LogP5.17
Rot. Bonds8

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

5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 71716311) has the molecular formula C22H17ClF4N6O4S2 and a molecular weight of 605.00 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID71716311
Molecular FormulaC22H17ClF4N6O4S2
Molecular Weight605.00 g/mol
Exact Mass604.04
IUPAC Name5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCN1CC(n2nccc2-c2cc(OC(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)C1
InChIInChI=1S/C22H17ClF4N6O4S2/c1-32-9-12(10-32)33-17(4-5-29-33)14-6-13(37-22(25,26)27)2-3-18(14)36-19-8-16(24)20(7-15(19)23)39(34,35)31-21-30-28-11-38-21/h2-8,11-12H,9-10H2,1H3,(H,30,31)
InChIKeyOCLPFGVZNJQHDC-UHFFFAOYSA-N
XLogP5.17
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.00
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 71716311) is 5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is CN1CC(n2nccc2-c2cc(OC(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)C1.
What is the InChIKey of 5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is OCLPFGVZNJQHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N6O4S2/c1-32-9-12(10-32)33-17(4-5-29-33)14-6-13(37-22(25,26)27)2-3-18(14)36-19-8-16(24)20(7-15(19)23)39(34,35)31-21-30-28-11-38-21/h2-8,11-12H,9-10H2,1H3,(H,30,31).
What are the key properties of 5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 605.00 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).