4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide

C18H14N6O2S — CID 134133052

IUPAC4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(Nc2nncc3ccccc23)cc1
InChIInChI=1S/C18H14N6O2S/c25-27(26,24-18-19-10-3-11-20-18)15-8-6-14(7-9-15)22-17-16-5-2-1-4-13(16)12-21-23-17/h1-12H,(H,22,23)(H,19,20,24)
InChIKeyAUAMVGQDEAESMO-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.96
Rot. Bonds5

About 4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide

4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 134133052) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID134133052
Molecular FormulaC18H14N6O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(Nc2nncc3ccccc23)cc1
InChIInChI=1S/C18H14N6O2S/c25-27(26,24-18-19-10-3-11-20-18)15-8-6-14(7-9-15)22-17-16-5-2-1-4-13(16)12-21-23-17/h1-12H,(H,22,23)(H,19,20,24)
InChIKeyAUAMVGQDEAESMO-UHFFFAOYSA-N
XLogP2.96
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.96
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-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide (CID 134133052) is 4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide is O=S(=O)(Nc1ncccn1)c1ccc(Nc2nncc3ccccc23)cc1.
What is the InChIKey of 4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is AUAMVGQDEAESMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S/c25-27(26,24-18-19-10-3-11-20-18)15-8-6-14(7-9-15)22-17-16-5-2-1-4-13(16)12-21-23-17/h1-12H,(H,22,23)(H,19,20,24).
What are the key properties of 4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide?
4-(phthalazin-1-ylamino)-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 378.42 g/mol, XLogP of 2.96, 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-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 134133052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).