4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C17H13N5O2S2 — CID 134154074

IUPAC4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Nc2nncc3ccccc23)cc1
InChIInChI=1S/C17H13N5O2S2/c23-26(24,22-17-18-9-10-25-17)14-7-5-13(6-8-14)20-16-15-4-2-1-3-12(15)11-19-21-16/h1-11H,(H,18,22)(H,20,21)
InChIKeyCBTHRMSBBQSAPG-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.63
Rot. Bonds5

About 4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134154074) has the molecular formula C17H13N5O2S2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134154074
Molecular FormulaC17H13N5O2S2
Molecular Weight383.46 g/mol
Exact Mass383.05
IUPAC Name4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Nc2nncc3ccccc23)cc1
InChIInChI=1S/C17H13N5O2S2/c23-26(24,22-17-18-9-10-25-17)14-7-5-13(6-8-14)20-16-15-4-2-1-3-12(15)11-19-21-16/h1-11H,(H,18,22)(H,20,21)
InChIKeyCBTHRMSBBQSAPG-UHFFFAOYSA-N
XLogP3.63
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134154074) is 4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(Nc2nncc3ccccc23)cc1.
What is the InChIKey of 4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is CBTHRMSBBQSAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S2/c23-26(24,22-17-18-9-10-25-17)14-7-5-13(6-8-14)20-16-15-4-2-1-3-12(15)11-19-21-16/h1-11H,(H,18,22)(H,20,21).
What are the key properties of 4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 383.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134154074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).