5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide

C22H19ClN4O2S — CID 1390975

IUPAC5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)ccc1C
InChIInChI=1S/C22H19ClN4O2S/c1-14-10-11-15(12-20(14)30(28,29)24-2)21-18-8-3-4-9-19(18)22(27-26-21)25-17-7-5-6-16(23)13-17/h3-13,24H,1-2H3,(H,25,27)
InChIKeyGMHDUGIQHQUTBH-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.91
Rot. Bonds5

About 5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide

5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide (PubChem CID 1390975) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is 5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
PubChem CID1390975
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC Name5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)ccc1C
InChIInChI=1S/C22H19ClN4O2S/c1-14-10-11-15(12-20(14)30(28,29)24-2)21-18-8-3-4-9-19(18)22(27-26-21)25-17-7-5-6-16(23)13-17/h3-13,24H,1-2H3,(H,25,27)
InChIKeyGMHDUGIQHQUTBH-UHFFFAOYSA-N
XLogP4.91
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(1,2-dihydroxypropan-2-yl)-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide;methane
CID 159364440
5-(4-methoxyphthalazin-1-yl)-N,2-dimethylbenzenesulfonamide
CID 3149668
5-[4-(3-bromoanilino)phthalazin-1-yl]-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 6404016
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
CID 5292464
N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 1416169
5-[[4-[3-(butylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
CID 6407167
5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 5292454
N-benzyl-2-methyl-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide
CID 5292284
2-methoxy-N-methyl-5-[[4-[4-methyl-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]phthalazin-1-yl]amino]benzamide
CID 6405382

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide (CID 1390975) is 5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide is CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)ccc1C.
What is the InChIKey of 5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide?
The InChIKey is GMHDUGIQHQUTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-14-10-11-15(12-20(14)30(28,29)24-2)21-18-8-3-4-9-19(18)22(27-26-21)25-17-7-5-6-16(23)13-17/h3-13,24H,1-2H3,(H,25,27).
What are the key properties of 5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide?
5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide has a molecular weight of 438.94 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 1390975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).