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

C29H31N5O5S — CID 4542699

IUPACN-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide
SMILESCNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCC4CCCO4)c3)c3ccccc23)cc1
InChIInChI=1S/C29H31N5O5S/c1-19-9-10-20(16-26(19)40(36,37)31-17-23-6-5-15-38-23)28-24-7-3-4-8-25(24)29(34-33-28)32-21-11-13-22(14-12-21)39-18-27(35)30-2/h3-4,7-14,16,23,31H,5-6,15,17-18H2,1-2H3,(H,30,35)(H,32,34)
InChIKeyWIBDBSPUEFGQNS-UHFFFAOYSA-N
MW561.66 g/mol
LogP3.93
Rot. Bonds10

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

N-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide (PubChem CID 4542699) has the molecular formula C29H31N5O5S and a molecular weight of 561.66 g/mol. Its IUPAC name is N-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide.

Molecular Properties

Compound NameN-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide
PubChem CID4542699
Molecular FormulaC29H31N5O5S
Molecular Weight561.66 g/mol
Exact Mass561.20
IUPAC NameN-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide
SMILESCNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCC4CCCO4)c3)c3ccccc23)cc1
InChIInChI=1S/C29H31N5O5S/c1-19-9-10-20(16-26(19)40(36,37)31-17-23-6-5-15-38-23)28-24-7-3-4-8-25(24)29(34-33-28)32-21-11-13-22(14-12-21)39-18-27(35)30-2/h3-4,7-14,16,23,31H,5-6,15,17-18H2,1-2H3,(H,30,35)(H,32,34)
InChIKeyWIBDBSPUEFGQNS-UHFFFAOYSA-N
XLogP3.93
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-{4-[(4-{4-Methyl-3-[(tetrahydrofuran-2-ylmethyl)sulfamoyl]phenyl}phthalazin-1-yl)amino]phenoxy}acetamide
CID 3921619
N-Methyl-2-[4-(4-methyl-phthalazin-1-ylamino)-phenoxy]-acetamide
CID 16682703
5-[4-({4-[chloro(difluoro)methoxy]phenyl}amino)phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
CID 5292453
4-((4-(4-Methyl-3-(morpholinosulfonyl)phenyl)phthalazin-1-yl)amino)phenol
CID 1394896
{5-[4-(Benzo[1,3]dioxol-5-ylamino)-phthalazin-1-yl]-2-methyl-benzenesulfonylamino}-acetic acid ethyl ester
CID 1559543
2-[4-({4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl}amino)phenoxy]-N-methylacetamide
CID 1393710
5-{4-[(4-hydroxyphenyl)amino]phthalazin-1-yl}-2-methyl-N-(tetrahydrofuran-2-ylmethyl)benzenesulfonamide
CID 3429039
N-(4-methoxyphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine
CID 4439966
N-(4-methoxyphenyl)-4-{4-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}phthalazin-1-amine
CID 6415808
N-methyl-2-(4-{[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino}phenoxy)acetamide
CID 2905662
N-(2-hydroxyethyl)-5-(4-((4-hydroxyphenyl)amino)phthalazin-1-yl)-2-methylbenzenesulfonamide
CID 1596298
2-(4-{[4-(4-Methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino}phenoxy)acetamide
CID 2064755

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide?
The IUPAC name of N-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide (CID 4542699) is N-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide.
What is the SMILES notation for N-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide?
The canonical SMILES for N-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide is CNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCC4CCCO4)c3)c3ccccc23)cc1.
What is the InChIKey of N-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide?
The InChIKey is WIBDBSPUEFGQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5S/c1-19-9-10-20(16-26(19)40(36,37)31-17-23-6-5-15-38-23)28-24-7-3-4-8-25(24)29(34-33-28)32-21-11-13-22(14-12-21)39-18-27(35)30-2/h3-4,7-14,16,23,31H,5-6,15,17-18H2,1-2H3,(H,30,35)(H,32,34).
What are the key properties of N-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide?
N-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide has a molecular weight of 561.66 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[[4-[4-methyl-3-(oxolan-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]phenoxy]acetamide is sourced from PubChem (CID 4542699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).