2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide

C28H31N5O4S — CID 1393710

IUPAC2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)C)c3)c3ccccc23)cc1
InChIInChI=1S/C28H31N5O4S/c1-18-10-11-19(16-24(18)38(35,36)33-28(2,3)4)26-22-8-6-7-9-23(22)27(32-31-26)30-20-12-14-21(15-13-20)37-17-25(34)29-5/h6-16,33H,17H2,1-5H3,(H,29,34)(H,30,32)
InChIKeyBDVPYJOWQBJKEI-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.55
Rot. Bonds8

About 2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide

2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 1393710) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide
PubChem CID1393710
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Name2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)C)c3)c3ccccc23)cc1
InChIInChI=1S/C28H31N5O4S/c1-18-10-11-19(16-24(18)38(35,36)33-28(2,3)4)26-22-8-6-7-9-23(22)27(32-31-26)30-20-12-14-21(15-13-20)37-17-25(34)29-5/h6-16,33H,17H2,1-5H3,(H,29,34)(H,30,32)
InChIKeyBDVPYJOWQBJKEI-UHFFFAOYSA-N
XLogP4.55
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-Methyl-2-[4-(4-methyl-phthalazin-1-ylamino)-phenoxy]-acetamide
CID 16682703
N-(1-hydroxy-2-methylpropan-2-yl)-5-(4-((4-hydroxyphenyl)amino)phthalazin-1-yl)-2-methylbenzenesulfonamide
CID 1390966
2-methoxy-N-methyl-5-{[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino}benzamide
CID 1417677
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-Ethoxyphenyl)phthalazin-1-yl)amino)benzenesulfonamide
CID 6403594
4-((4-(4-Methyl-3-(morpholinosulfonyl)phenyl)phthalazin-1-yl)amino)phenol
CID 1394896
2-{4-[(4-{4-Methyl-3-[(tetrahydrofuran-2-ylmethyl)sulfamoyl]phenyl}phthalazin-1-yl)amino]phenoxy}acetamide
CID 3921619
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-ylsulfonyl)phenyl]phthalazin-1-amine
CID 4439966
N-methyl-2-{4-[(4-{4-methyl-3-[(tetrahydrofuran-2-ylmethyl)sulfamoyl]phenyl}phthalazin-1-yl)amino]phenoxy}acetamide
CID 4542699
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide (CID 1393710) is 2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)C)c3)c3ccccc23)cc1.
What is the InChIKey of 2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is BDVPYJOWQBJKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-18-10-11-19(16-24(18)38(35,36)33-28(2,3)4)26-22-8-6-7-9-23(22)27(32-31-26)30-20-12-14-21(15-13-20)37-17-25(34)29-5/h6-16,33H,17H2,1-5H3,(H,29,34)(H,30,32).
What are the key properties of 2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide?
2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 533.65 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-(tert-butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 1393710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).