5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C19H10ClF4N5O2S3 — CID 56598057

IUPAC5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nncs1)c1cc(Cl)c(Sc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIInChI=1S/C19H10ClF4N5O2S3/c20-13-6-17(34(30,31)29-18-28-27-9-32-18)14(21)7-16(13)33-15-2-1-11(19(22,23)24)5-12(15)10-3-4-25-26-8-10/h1-9H,(H,28,29)
InChIKeyDXIYGINNEUAVKI-UHFFFAOYSA-N
MW547.97 g/mol
LogP5.76
Rot. Bonds6

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

5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 56598057) has the molecular formula C19H10ClF4N5O2S3 and a molecular weight of 547.97 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID56598057
Molecular FormulaC19H10ClF4N5O2S3
Molecular Weight547.97 g/mol
Exact Mass546.96
IUPAC Name5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nncs1)c1cc(Cl)c(Sc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIInChI=1S/C19H10ClF4N5O2S3/c20-13-6-17(34(30,31)29-18-28-27-9-32-18)14(21)7-16(13)33-15-2-1-11(19(22,23)24)5-12(15)10-3-4-25-26-8-10/h1-9H,(H,28,29)
InChIKeyDXIYGINNEUAVKI-UHFFFAOYSA-N
XLogP5.76
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.97
LogP ≤ 55.76
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-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 56598057) is 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nncs1)c1cc(Cl)c(Sc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is DXIYGINNEUAVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF4N5O2S3/c20-13-6-17(34(30,31)29-18-28-27-9-32-18)14(21)7-16(13)33-15-2-1-11(19(22,23)24)5-12(15)10-3-4-25-26-8-10/h1-9H,(H,28,29).
What are the key properties of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 547.97 g/mol, XLogP of 5.76, 6 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-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 56598057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).