5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide

C22H18N4O4S — CID 1387556

IUPAC5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(N)(=O)=O
InChIInChI=1S/C22H18N4O4S/c1-13-6-7-14(10-20(13)31(23,27)28)21-16-4-2-3-5-17(16)22(26-25-21)24-15-8-9-18-19(11-15)30-12-29-18/h2-11H,12H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyONSWFCUAGPGBRU-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.72
Rot. Bonds4

About 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide

5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide (PubChem CID 1387556) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide
PubChem CID1387556
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(N)(=O)=O
InChIInChI=1S/C22H18N4O4S/c1-13-6-7-14(10-20(13)31(23,27)28)21-16-4-2-3-5-17(16)22(26-25-21)24-15-8-9-18-19(11-15)30-12-29-18/h2-11H,12H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyONSWFCUAGPGBRU-UHFFFAOYSA-N
XLogP3.72
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.72
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-methylbenzenesulfonamide?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide (CID 1387556) is 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide is Cc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(N)(=O)=O.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The InChIKey is ONSWFCUAGPGBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-13-6-7-14(10-20(13)31(23,27)28)21-16-4-2-3-5-17(16)22(26-25-21)24-15-8-9-18-19(11-15)30-12-29-18/h2-11H,12H2,1H3,(H,24,26)(H2,23,27,28).
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
5-[4-(1,3-benzodioxol-5-ylamino)phthalazin-1-yl]-2-methylbenzenesulfonamide has a molecular weight of 434.48 g/mol, XLogP of 3.72, 4 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-methylbenzenesulfonamide is sourced from PubChem (CID 1387556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).