5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide

C28H31N5O4S — CID 6407167

IUPAC5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
SMILESCCCCNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(OC)c(C(=O)NC)c3)c3ccccc23)ccc1C
InChIInChI=1S/C28H31N5O4S/c1-5-6-15-30-38(35,36)25-16-19(12-11-18(25)2)26-21-9-7-8-10-22(21)27(33-32-26)31-20-13-14-24(37-4)23(17-20)28(34)29-3/h7-14,16-17,30H,5-6,15H2,1-4H3,(H,29,34)(H,31,33)
InChIKeyTUGLLVGXYCVZFP-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.80
Rot. Bonds10

About 5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide

5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide (PubChem CID 6407167) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
PubChem CID6407167
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Name5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
SMILESCCCCNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(OC)c(C(=O)NC)c3)c3ccccc23)ccc1C
InChIInChI=1S/C28H31N5O4S/c1-5-6-15-30-38(35,36)25-16-19(12-11-18(25)2)26-21-9-7-8-10-22(21)27(33-32-26)31-20-13-14-24(37-4)23(17-20)28(34)29-3/h7-14,16-17,30H,5-6,15H2,1-4H3,(H,29,34)(H,31,33)
InChIKeyTUGLLVGXYCVZFP-UHFFFAOYSA-N
XLogP4.80
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide
CID 6405382
2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
CID 6413686
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
CID 5292464
5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
CID 1390975
N-ethyl-5-(4-methoxyphthalazin-1-yl)-2-methylbenzenesulfonamide
CID 3149669
N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide
CID 5292284
N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-(4-methylanilino)phthalazin-1-yl]benzenesulfonamide;hydrochloride
CID 163329207
N,2-dimethyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 1386159
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
2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide
CID 1419361
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 5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide?
The IUPAC name of 5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide (CID 6407167) is 5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide?
The canonical SMILES for 5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide is CCCCNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(OC)c(C(=O)NC)c3)c3ccccc23)ccc1C.
What is the InChIKey of 5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide?
The InChIKey is TUGLLVGXYCVZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-5-6-15-30-38(35,36)25-16-19(12-11-18(25)2)26-21-9-7-8-10-22(21)27(33-32-26)31-20-13-14-24(37-4)23(17-20)28(34)29-3/h7-14,16-17,30H,5-6,15H2,1-4H3,(H,29,34)(H,31,33).
What are the key properties of 5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide?
5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide has a molecular weight of 533.65 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 6407167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).