3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C19H10Cl2N6O3S2 — CID 71716872

IUPAC3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cl)c(Cl)cc1-c1ccnnc1
InChIInChI=1S/C19H10Cl2N6O3S2/c20-15-6-14(11-3-4-24-25-9-11)18(7-16(15)21)30-17-2-1-13(5-12(17)8-22)32(28,29)27-19-23-10-26-31-19/h1-7,9-10H,(H,23,26,27)
InChIKeyLFSHIPHQZQGREW-UHFFFAOYSA-N
MW505.37 g/mol
LogP4.77
Rot. Bonds6

About 3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716872) has the molecular formula C19H10Cl2N6O3S2 and a molecular weight of 505.37 g/mol. Its IUPAC name is 3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716872
Molecular FormulaC19H10Cl2N6O3S2
Molecular Weight505.37 g/mol
Exact Mass503.96
IUPAC Name3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cl)c(Cl)cc1-c1ccnnc1
InChIInChI=1S/C19H10Cl2N6O3S2/c20-15-6-14(11-3-4-24-25-9-11)18(7-16(15)21)30-17-2-1-13(5-12(17)8-22)32(28,29)27-19-23-10-26-31-19/h1-7,9-10H,(H,23,26,27)
InChIKeyLFSHIPHQZQGREW-UHFFFAOYSA-N
XLogP4.77
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716872) is 3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cl)c(Cl)cc1-c1ccnnc1.
What is the InChIKey of 3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is LFSHIPHQZQGREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2N6O3S2/c20-15-6-14(11-3-4-24-25-9-11)18(7-16(15)21)30-17-2-1-13(5-12(17)8-22)32(28,29)27-19-23-10-26-31-19/h1-7,9-10H,(H,23,26,27).
What are the key properties of 3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 505.37 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(4,5-dichloro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).