5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide

C26H28N4O2S — CID 2905302

IUPAC5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C26H28N4O2S/c1-18-14-15-20(16-23(18)33(31,32)30-26(2,3)4)24-21-12-8-9-13-22(21)25(29-28-24)27-17-19-10-6-5-7-11-19/h5-16,30H,17H2,1-4H3,(H,27,29)
InChIKeyNKQNZMPVGGAOND-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.29
Rot. Bonds6

About 5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide

5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide (PubChem CID 2905302) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide
PubChem CID2905302
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C26H28N4O2S/c1-18-14-15-20(16-23(18)33(31,32)30-26(2,3)4)24-21-12-8-9-13-22(21)25(29-28-24)27-17-19-10-6-5-7-11-19/h5-16,30H,17H2,1-4H3,(H,27,29)
InChIKeyNKQNZMPVGGAOND-UHFFFAOYSA-N
XLogP5.29
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide (CID 2905302) is 5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide is Cc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide?
The InChIKey is NKQNZMPVGGAOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-18-14-15-20(16-23(18)33(31,32)30-26(2,3)4)24-21-12-8-9-13-22(21)25(29-28-24)27-17-19-10-6-5-7-11-19/h5-16,30H,17H2,1-4H3,(H,27,29).
What are the key properties of 5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide?
5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide has a molecular weight of 460.60 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylamino)phthalazin-1-yl]-N-tert-butyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 2905302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).