4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H17N5O2S2 — CID 6403829

IUPAC4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C23H17N5O2S2/c29-32(30,28-23-24-14-15-31-23)18-12-10-17(11-13-18)25-22-20-9-5-4-8-19(20)21(26-27-22)16-6-2-1-3-7-16/h1-15H,(H,24,28)(H,25,27)
InChIKeyXNCVJPHSIXJKAI-UHFFFAOYSA-N
MW459.56 g/mol
LogP5.30
Rot. Bonds6

About 4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 6403829) has the molecular formula C23H17N5O2S2 and a molecular weight of 459.56 g/mol. Its IUPAC name is 4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID6403829
Molecular FormulaC23H17N5O2S2
Molecular Weight459.56 g/mol
Exact Mass459.08
IUPAC Name4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C23H17N5O2S2/c29-32(30,28-23-24-14-15-31-23)18-12-10-17(11-13-18)25-22-20-9-5-4-8-19(20)21(26-27-22)16-6-2-1-3-7-16/h1-15H,(H,24,28)(H,25,27)
InChIKeyXNCVJPHSIXJKAI-UHFFFAOYSA-N
XLogP5.30
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 6403829) is 4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is XNCVJPHSIXJKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S2/c29-32(30,28-23-24-14-15-31-23)18-12-10-17(11-13-18)25-22-20-9-5-4-8-19(20)21(26-27-22)16-6-2-1-3-7-16/h1-15H,(H,24,28)(H,25,27).
What are the key properties of 4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 459.56 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 6403829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).