4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide

C21H18N4O3S — CID 174726378

IUPAC4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide
SMILESCOc1ccccc1-c1nnc(Nc2ccc(S(N)(=O)=O)cc2)c2ccccc12
InChIInChI=1S/C21H18N4O3S/c1-28-19-9-5-4-8-18(19)20-16-6-2-3-7-17(16)21(25-24-20)23-14-10-12-15(13-11-14)29(22,26)27/h2-13H,1H3,(H,23,25)(H2,22,26,27)
InChIKeySJBKYODMNLFLRL-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.70
Rot. Bonds5

About 4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide

4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide (PubChem CID 174726378) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide
PubChem CID174726378
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide
SMILESCOc1ccccc1-c1nnc(Nc2ccc(S(N)(=O)=O)cc2)c2ccccc12
InChIInChI=1S/C21H18N4O3S/c1-28-19-9-5-4-8-18(19)20-16-6-2-3-7-17(16)21(25-24-20)23-14-10-12-15(13-11-14)29(22,26)27/h2-13H,1H3,(H,23,25)(H2,22,26,27)
InChIKeySJBKYODMNLFLRL-UHFFFAOYSA-N
XLogP3.70
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide (CID 174726378) is 4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide is COc1ccccc1-c1nnc(Nc2ccc(S(N)(=O)=O)cc2)c2ccccc12.
What is the InChIKey of 4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide?
The InChIKey is SJBKYODMNLFLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-28-19-9-5-4-8-18(19)20-16-6-2-3-7-17(16)21(25-24-20)23-14-10-12-15(13-11-14)29(22,26)27/h2-13H,1H3,(H,23,25)(H2,22,26,27).
What are the key properties of 4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide?
4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide has a molecular weight of 406.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 174726378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).