5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C24H13ClF4N6O3S2 — CID 56601583

IUPAC5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(-c3ccc(C(F)(F)F)nc3)cc2-c2ccnnc2)cc1F
InChIInChI=1S/C24H13ClF4N6O3S2/c25-17-8-21(40(36,37)35-23-34-33-12-39-23)18(26)9-20(17)38-19-3-1-13(7-16(19)15-5-6-31-32-11-15)14-2-4-22(30-10-14)24(27,28)29/h1-12H,(H,34,35)
InChIKeyIHCMGEALRSOUGQ-UHFFFAOYSA-N
MW608.99 g/mol
LogP6.46
Rot. Bonds7

About 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 56601583) has the molecular formula C24H13ClF4N6O3S2 and a molecular weight of 608.99 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID56601583
Molecular FormulaC24H13ClF4N6O3S2
Molecular Weight608.99 g/mol
Exact Mass608.01
IUPAC Name5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(-c3ccc(C(F)(F)F)nc3)cc2-c2ccnnc2)cc1F
InChIInChI=1S/C24H13ClF4N6O3S2/c25-17-8-21(40(36,37)35-23-34-33-12-39-23)18(26)9-20(17)38-19-3-1-13(7-16(19)15-5-6-31-32-11-15)14-2-4-22(30-10-14)24(27,28)29/h1-12H,(H,34,35)
InChIKeyIHCMGEALRSOUGQ-UHFFFAOYSA-N
XLogP6.46
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.99
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 56601583) is 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(-c3ccc(C(F)(F)F)nc3)cc2-c2ccnnc2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is IHCMGEALRSOUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF4N6O3S2/c25-17-8-21(40(36,37)35-23-34-33-12-39-23)18(26)9-20(17)38-19-3-1-13(7-16(19)15-5-6-31-32-11-15)14-2-4-22(30-10-14)24(27,28)29/h1-12H,(H,34,35).
What are the key properties of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 608.99 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 56601583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).