5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

C27H22BrN5O2S — CID 6404016

IUPAC5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3cccc(Br)c3)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1
InChIInChI=1S/C27H22BrN5O2S/c1-18-11-12-20(14-25(18)36(34,35)30-17-19-6-5-13-29-16-19)26-23-9-2-3-10-24(23)27(33-32-26)31-22-8-4-7-21(28)15-22/h2-16,30H,17H2,1H3,(H,31,33)
InChIKeyZPLHTMJFRHCCLE-UHFFFAOYSA-N
MW560.48 g/mol
LogP5.98
Rot. Bonds7

About 5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 6404016) has the molecular formula C27H22BrN5O2S and a molecular weight of 560.48 g/mol. Its IUPAC name is 5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID6404016
Molecular FormulaC27H22BrN5O2S
Molecular Weight560.48 g/mol
Exact Mass559.07
IUPAC Name5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3cccc(Br)c3)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1
InChIInChI=1S/C27H22BrN5O2S/c1-18-11-12-20(14-25(18)36(34,35)30-17-19-6-5-13-29-16-19)26-23-9-2-3-10-24(23)27(33-32-26)31-22-8-4-7-21(28)15-22/h2-16,30H,17H2,1H3,(H,31,33)
InChIKeyZPLHTMJFRHCCLE-UHFFFAOYSA-N
XLogP5.98
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.48
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide
CID 1307535
N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide
CID 5292284
5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
CID 1390975
N,2-dimethyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 1386159
N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 1416169
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
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
2-methoxy-5-[[4-[4-methyl-3-(pyridin-2-ylmethylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
CID 6413686
5-amino-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 59436024

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 6404016) is 5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is Cc1ccc(-c2nnc(Nc3cccc(Br)c3)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1.
What is the InChIKey of 5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is ZPLHTMJFRHCCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O2S/c1-18-11-12-20(14-25(18)36(34,35)30-17-19-6-5-13-29-16-19)26-23-9-2-3-10-24(23)27(33-32-26)31-22-8-4-7-21(28)15-22/h2-16,30H,17H2,1H3,(H,31,33).
What are the key properties of 5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 560.48 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 6404016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).