2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide

C23H21N5O4S — CID 2064755

IUPAC2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide
SMILESCc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIInChI=1S/C23H21N5O4S/c1-14-6-7-15(12-20(14)33(25,30)31)22-18-4-2-3-5-19(18)23(28-27-22)26-16-8-10-17(11-9-16)32-13-21(24)29/h2-12H,13H2,1H3,(H2,24,29)(H,26,28)(H2,25,30,31)
InChIKeySFUPIKMNAPJJEP-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.86
Rot. Bonds7

About 2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide

2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide (PubChem CID 2064755) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide
PubChem CID2064755
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide
SMILESCc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIInChI=1S/C23H21N5O4S/c1-14-6-7-15(12-20(14)33(25,30)31)22-18-4-2-3-5-19(18)23(28-27-22)26-16-8-10-17(11-9-16)32-13-21(24)29/h2-12H,13H2,1H3,(H2,24,29)(H,26,28)(H2,25,30,31)
InChIKeySFUPIKMNAPJJEP-UHFFFAOYSA-N
XLogP2.86
TPSA150.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide?
The IUPAC name of 2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide (CID 2064755) is 2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide?
The canonical SMILES for 2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide is Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(N)(=O)=O.
What is the InChIKey of 2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide?
The InChIKey is SFUPIKMNAPJJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-14-6-7-15(12-20(14)33(25,30)31)22-18-4-2-3-5-19(18)23(28-27-22)26-16-8-10-17(11-9-16)32-13-21(24)29/h2-12H,13H2,1H3,(H2,24,29)(H,26,28)(H2,25,30,31).
What are the key properties of 2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide?
2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide has a molecular weight of 463.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenoxy]acetamide is sourced from PubChem (CID 2064755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).