2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide

C29H26N6O4S — CID 6413686

IUPAC2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
SMILESCOc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCc4ccccn4)c3)c3ccccc23)cc1C(N)=O
InChIInChI=1S/C29H26N6O4S/c1-18-10-11-19(15-26(18)40(37,38)32-17-21-7-5-6-14-31-21)27-22-8-3-4-9-23(22)29(35-34-27)33-20-12-13-25(39-2)24(16-20)28(30)36/h3-16,32H,17H2,1-2H3,(H2,30,36)(H,33,35)
InChIKeyDELMLAMVNQIRDG-UHFFFAOYSA-N
MW554.63 g/mol
LogP4.33
Rot. Bonds9

About 2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide

2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide (PubChem CID 6413686) has the molecular formula C29H26N6O4S and a molecular weight of 554.63 g/mol. Its IUPAC name is 2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide.

Molecular Properties

Compound Name2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
PubChem CID6413686
Molecular FormulaC29H26N6O4S
Molecular Weight554.63 g/mol
Exact Mass554.17
IUPAC Name2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
SMILESCOc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCc4ccccn4)c3)c3ccccc23)cc1C(N)=O
InChIInChI=1S/C29H26N6O4S/c1-18-10-11-19(15-26(18)40(37,38)32-17-21-7-5-6-14-31-21)27-22-8-3-4-9-23(22)29(35-34-27)33-20-12-13-25(39-2)24(16-20)28(30)36/h3-16,32H,17H2,1-2H3,(H2,30,36)(H,33,35)
InChIKeyDELMLAMVNQIRDG-UHFFFAOYSA-N
XLogP4.33
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
CID 6407167
2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide
CID 6405382
N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride
CID 163329207
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
CID 5292464
5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 6404016
5-amino-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 29273557
2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide
CID 1419361
5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
CID 1390975
5-(aminomethyl)-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 28717822
5-[4-(3-hydroxyanilino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide;methane
CID 158554257
N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
CID 58257305
N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane
CID 159364440

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide?
The IUPAC name of 2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide (CID 6413686) is 2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide.
What is the SMILES notation for 2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide?
The canonical SMILES for 2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide is COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCc4ccccn4)c3)c3ccccc23)cc1C(N)=O.
What is the InChIKey of 2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide?
The InChIKey is DELMLAMVNQIRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4S/c1-18-10-11-19(15-26(18)40(37,38)32-17-21-7-5-6-14-31-21)27-22-8-3-4-9-23(22)29(35-34-27)33-20-12-13-25(39-2)24(16-20)28(30)36/h3-16,32H,17H2,1-2H3,(H2,30,36)(H,33,35).
What are the key properties of 2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide?
2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide has a molecular weight of 554.63 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide is sourced from PubChem (CID 6413686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).