2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide

C28H29N5O4S — CID 5159882

IUPAC2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide
SMILESCc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C28H29N5O4S/c1-18-8-11-20(16-25(18)38(35,36)30-17-22-5-4-14-37-22)27-23-6-2-3-7-24(23)28(33-32-27)31-21-12-9-19(10-13-21)15-26(29)34/h2-3,6-13,16,22,30H,4-5,14-15,17H2,1H3,(H2,29,34)(H,31,33)
InChIKeyNCGKYMQMCVUZEC-UHFFFAOYSA-N
MW531.64 g/mol
LogP3.83
Rot. Bonds9

About 2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide

2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide (PubChem CID 5159882) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide
PubChem CID5159882
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC Name2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide
SMILESCc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C28H29N5O4S/c1-18-8-11-20(16-25(18)38(35,36)30-17-22-5-4-14-37-22)27-23-6-2-3-7-24(23)28(33-32-27)31-21-12-9-19(10-13-21)15-26(29)34/h2-3,6-13,16,22,30H,4-5,14-15,17H2,1H3,(H2,29,34)(H,31,33)
InChIKeyNCGKYMQMCVUZEC-UHFFFAOYSA-N
XLogP3.83
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.83
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-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide?
The IUPAC name of 2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide (CID 5159882) is 2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide is Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1.
What is the InChIKey of 2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide?
The InChIKey is NCGKYMQMCVUZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-18-8-11-20(16-25(18)38(35,36)30-17-22-5-4-14-37-22)27-23-6-2-3-7-24(23)28(33-32-27)31-21-12-9-19(10-13-21)15-26(29)34/h2-3,6-13,16,22,30H,4-5,14-15,17H2,1H3,(H2,29,34)(H,31,33).
What are the key properties of 2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide?
2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide has a molecular weight of 531.64 g/mol, XLogP of 3.83, 9 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-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenyl]acetamide is sourced from PubChem (CID 5159882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).