4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide

C22H20N4O3S — CID 6403594

IUPAC4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide
SMILESCCOc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1
InChIInChI=1S/C22H20N4O3S/c1-2-29-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)22(26-25-21)24-16-9-13-18(14-10-16)30(23,27)28/h3-14H,2H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyHWSDRZKXRSNLFO-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.09
Rot. Bonds6

About 4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide

4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide (PubChem CID 6403594) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide
PubChem CID6403594
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide
SMILESCCOc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1
InChIInChI=1S/C22H20N4O3S/c1-2-29-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)22(26-25-21)24-16-9-13-18(14-10-16)30(23,27)28/h3-14H,2H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyHWSDRZKXRSNLFO-UHFFFAOYSA-N
XLogP4.09
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide (CID 6403594) is 4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide is CCOc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide?
The InChIKey is HWSDRZKXRSNLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-2-29-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)22(26-25-21)24-16-9-13-18(14-10-16)30(23,27)28/h3-14H,2H2,1H3,(H,24,26)(H2,23,27,28).
What are the key properties of 4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide?
4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 6403594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).