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

C28H29N5O5S — CID 3921619

IUPAC2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide
SMILESCc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C28H29N5O5S/c1-18-8-9-19(15-25(18)39(35,36)30-16-22-5-4-14-37-22)27-23-6-2-3-7-24(23)28(33-32-27)31-20-10-12-21(13-11-20)38-17-26(29)34/h2-3,6-13,15,22,30H,4-5,14,16-17H2,1H3,(H2,29,34)(H,31,33)
InChIKeyUSPCJOUIOCBQEX-UHFFFAOYSA-N
MW547.64 g/mol
LogP3.67
Rot. Bonds10

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

2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide (PubChem CID 3921619) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is 2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide
PubChem CID3921619
Molecular FormulaC28H29N5O5S
Molecular Weight547.64 g/mol
Exact Mass547.19
IUPAC Name2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide
SMILESCc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C28H29N5O5S/c1-18-8-9-19(15-25(18)39(35,36)30-16-22-5-4-14-37-22)27-23-6-2-3-7-24(23)28(33-32-27)31-20-10-12-21(13-11-20)38-17-26(29)34/h2-3,6-13,15,22,30H,4-5,14,16-17H2,1H3,(H2,29,34)(H,31,33)
InChIKeyUSPCJOUIOCBQEX-UHFFFAOYSA-N
XLogP3.67
TPSA145.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]phenoxy]acetamide?
The IUPAC name of 2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide (CID 3921619) is 2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide?
The canonical SMILES for 2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide is Cc1ccc(-c2nnc(Nc3ccc(OCC(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]phenoxy]acetamide?
The InChIKey is USPCJOUIOCBQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-18-8-9-19(15-25(18)39(35,36)30-16-22-5-4-14-37-22)27-23-6-2-3-7-24(23)28(33-32-27)31-20-10-12-21(13-11-20)38-17-26(29)34/h2-3,6-13,15,22,30H,4-5,14,16-17H2,1H3,(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]phenoxy]acetamide?
2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide has a molecular weight of 547.64 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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]phenoxy]acetamide is sourced from PubChem (CID 3921619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).