4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H19N5O2S2 — CID 3142176

IUPAC4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H19N5O2S2/c1-16-6-8-17(9-7-16)22-20-4-2-3-5-21(20)23(28-27-22)26-18-10-12-19(13-11-18)33(30,31)29-24-25-14-15-32-24/h2-15H,1H3,(H,25,29)(H,26,28)
InChIKeyIHHKROVKPZKJGR-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.61
Rot. Bonds6

About 4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 3142176) has the molecular formula C24H19N5O2S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID3142176
Molecular FormulaC24H19N5O2S2
Molecular Weight473.58 g/mol
Exact Mass473.10
IUPAC Name4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H19N5O2S2/c1-16-6-8-17(9-7-16)22-20-4-2-3-5-21(20)23(28-27-22)26-18-10-12-19(13-11-18)33(30,31)29-24-25-14-15-32-24/h2-15H,1H3,(H,25,29)(H,26,28)
InChIKeyIHHKROVKPZKJGR-UHFFFAOYSA-N
XLogP5.61
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 6407153
ethane;4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 145483672
ethyl 4-[4-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]phthalazin-1-yl]benzoate
CID 25047984
4-(acridin-9-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 10550689
N-(4-chlorophenyl)-4-(4-methylphenyl)phthalazin-1-amine
CID 1386625
4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937
4-[(4-phenoxyphenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43908583
3-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25044262
5-(4-methylphenyl)-1-phenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide
CID 138377449
4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 22693234
4-(4-nitrophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59216632
4-benzylsulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87471470

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 3142176) is 4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1ccc(-c2nnc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is IHHKROVKPZKJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S2/c1-16-6-8-17(9-7-16)22-20-4-2-3-5-21(20)23(28-27-22)26-18-10-12-19(13-11-18)33(30,31)29-24-25-14-15-32-24/h2-15H,1H3,(H,25,29)(H,26,28).
What are the key properties of 4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 473.58 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 3142176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).