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

C22H20N4O3S — CID 127032238

IUPAC4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide
SMILESCOc1ccc(Cc2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1
InChIInChI=1S/C22H20N4O3S/c1-29-17-10-6-15(7-11-17)14-21-19-4-2-3-5-20(19)22(26-25-21)24-16-8-12-18(13-9-16)30(23,27)28/h2-13H,14H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyIKRMAVZTYCCOJH-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.62
Rot. Bonds6

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

4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide (PubChem CID 127032238) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide
PubChem CID127032238
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide
SMILESCOc1ccc(Cc2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1
InChIInChI=1S/C22H20N4O3S/c1-29-17-10-6-15(7-11-17)14-21-19-4-2-3-5-20(19)22(26-25-21)24-16-8-12-18(13-9-16)30(23,27)28/h2-13H,14H2,1H3,(H,24,26)(H2,23,27,28)
InChIKeyIKRMAVZTYCCOJH-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide (CID 127032238) is 4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide is COc1ccc(Cc2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide?
The InChIKey is IKRMAVZTYCCOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-29-17-10-6-15(7-11-17)14-21-19-4-2-3-5-20(19)22(26-25-21)24-16-8-12-18(13-9-16)30(23,27)28/h2-13H,14H2,1H3,(H,24,26)(H2,23,27,28).
What are the key properties of 4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide?
4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 127032238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).