N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide

C33H34N4O5S — CID 5292464

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
SMILESCCOc1ccc(CCNS(=O)(=O)c2cc(-c3nnc(Nc4cccc(O)c4)c4ccccc34)ccc2C)cc1OCC
InChIInChI=1S/C33H34N4O5S/c1-4-41-29-16-14-23(19-30(29)42-5-2)17-18-34-43(39,40)31-20-24(15-13-22(31)3)32-27-11-6-7-12-28(27)33(37-36-32)35-25-9-8-10-26(38)21-25/h6-16,19-21,34,38H,4-5,17-18H2,1-3H3,(H,35,37)
InChIKeyFUVNRRJGVDKMKK-UHFFFAOYSA-N
MW598.73 g/mol
LogP6.37
Rot. Bonds12

About N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide

N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide (PubChem CID 5292464) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
PubChem CID5292464
Molecular FormulaC33H34N4O5S
Molecular Weight598.73 g/mol
Exact Mass598.22
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
SMILESCCOc1ccc(CCNS(=O)(=O)c2cc(-c3nnc(Nc4cccc(O)c4)c4ccccc34)ccc2C)cc1OCC
InChIInChI=1S/C33H34N4O5S/c1-4-41-29-16-14-23(19-30(29)42-5-2)17-18-34-43(39,40)31-20-24(15-13-22(31)3)32-27-11-6-7-12-28(27)33(37-36-32)35-25-9-8-10-26(38)21-25/h6-16,19-21,34,38H,4-5,17-18H2,1-3H3,(H,35,37)
InChIKeyFUVNRRJGVDKMKK-UHFFFAOYSA-N
XLogP6.37
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
CID 1390975
5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
CID 6407167
5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 6404016
2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
CID 6413686
N,2-dimethyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 1386159
N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide
CID 5292284
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide
CID 3277505
N-[2-(3,4-diethoxyphenyl)ethyl]-3-methylbenzenesulfonamide
CID 55353251
N-ethyl-5-(4-methoxyphthalazin-1-yl)-2-methylbenzenesulfonamide
CID 3149669
N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 1416169

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide (CID 5292464) is N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide is CCOc1ccc(CCNS(=O)(=O)c2cc(-c3nnc(Nc4cccc(O)c4)c4ccccc34)ccc2C)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The InChIKey is FUVNRRJGVDKMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5S/c1-4-41-29-16-14-23(19-30(29)42-5-2)17-18-34-43(39,40)31-20-24(15-13-22(31)3)32-27-11-6-7-12-28(27)33(37-36-32)35-25-9-8-10-26(38)21-25/h6-16,19-21,34,38H,4-5,17-18H2,1-3H3,(H,35,37).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide has a molecular weight of 598.73 g/mol, XLogP of 6.37, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 5292464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).