5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide

C23H20Cl2N4O2S — CID 1390215

IUPAC5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C23H20Cl2N4O2S/c1-14-8-9-15(12-21(14)32(30,31)29(2)3)22-17-6-4-5-7-18(17)23(28-27-22)26-16-10-11-19(24)20(25)13-16/h4-13H,1-3H3,(H,26,28)
InChIKeyWLSPQZZXOKVRRW-UHFFFAOYSA-N
MW487.41 g/mol
LogP5.91
Rot. Bonds5

About 5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide

5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide (PubChem CID 1390215) has the molecular formula C23H20Cl2N4O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is 5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide
PubChem CID1390215
Molecular FormulaC23H20Cl2N4O2S
Molecular Weight487.41 g/mol
Exact Mass486.07
IUPAC Name5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C23H20Cl2N4O2S/c1-14-8-9-15(12-21(14)32(30,31)29(2)3)22-17-6-4-5-7-18(17)23(28-27-22)26-16-10-11-19(24)20(25)13-16/h4-13H,1-3H3,(H,26,28)
InChIKeyWLSPQZZXOKVRRW-UHFFFAOYSA-N
XLogP5.91
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide?
The IUPAC name of 5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide (CID 1390215) is 5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide?
The canonical SMILES for 5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide is Cc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide?
The InChIKey is WLSPQZZXOKVRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S/c1-14-8-9-15(12-21(14)32(30,31)29(2)3)22-17-6-4-5-7-18(17)23(28-27-22)26-16-10-11-19(24)20(25)13-16/h4-13H,1-3H3,(H,26,28).
What are the key properties of 5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide?
5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide has a molecular weight of 487.41 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichloroanilino)phthalazin-1-yl]-N,N,2-trimethylbenzenesulfonamide is sourced from PubChem (CID 1390215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).