5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C30H23ClF4N6O3S2 — CID 54772241

About 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 54772241) has the molecular formula C30H23ClF4N6O3S2 and a molecular weight of 691.13 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 54772241
• Molecular Formula: C30H23ClF4N6O3S2
• Molecular Weight: 691.13 g/mol
• Exact Mass: 690.09
• IUPAC Name: 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2-c2ccnc(N3CCNCC3)c2)cc1F
• InChI: InChI=1S/C30H23ClF4N6O3S2/c31-23-15-27(46(42,43)40-29-39-38-17-45-29)24(32)16-26(23)44-25-6-3-19(18-1-4-21(5-2-18)30(33,34)35)13-22(25)20-7-8-37-28(14-20)41-11-9-36-10-12-41/h1-8,13-17,36H,9-12H2,(H,39,40)
• InChIKey: WEHMUODDZDKDIL-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.13
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 54772241) is 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2-c2ccnc(N3CCNCC3)c2)cc1F.

What is the InChIKey of 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The InChIKey is WEHMUODDZDKDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF4N6O3S2/c31-23-15-27(46(42,43)40-29-39-38-17-45-29)24(32)16-26(23)44-25-6-3-19(18-1-4-21(5-2-18)30(33,34)35)13-22(25)20-7-8-37-28(14-20)41-11-9-36-10-12-41/h1-8,13-17,36H,9-12H2,(H,39,40).

What are the key properties of 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 691.13 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-4-[2-(2-piperazin-1-yl-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 54772241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).