5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide

C25H24N4O4S — CID 1387198

IUPAC5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C25H24N4O4S/c1-15(2)29-34(30,31)23-12-17(9-8-16(23)3)24-19-6-4-5-7-20(19)25(28-27-24)26-18-10-11-21-22(13-18)33-14-32-21/h4-13,15,29H,14H2,1-3H3,(H,26,28)
InChIKeyAHKCFZQTXFJCDL-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.76
Rot. Bonds6

About 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide

5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 1387198) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID1387198
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C25H24N4O4S/c1-15(2)29-34(30,31)23-12-17(9-8-16(23)3)24-19-6-4-5-7-20(19)25(28-27-24)26-18-10-11-21-22(13-18)33-14-32-21/h4-13,15,29H,14H2,1-3H3,(H,26,28)
InChIKeyAHKCFZQTXFJCDL-UHFFFAOYSA-N
XLogP4.76
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide (CID 1387198) is 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide is Cc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is AHKCFZQTXFJCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-15(2)29-34(30,31)23-12-17(9-8-16(23)3)24-19-6-4-5-7-20(19)25(28-27-24)26-18-10-11-21-22(13-18)33-14-32-21/h4-13,15,29H,14H2,1-3H3,(H,26,28).
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide?
5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 476.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 1387198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).