4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide

C26H27N5O3S — CID 1386587

IUPAC4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide
SMILESCc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C26H27N5O3S/c1-17-10-11-19(16-23(17)35(33,34)31(4)5)24-21-8-6-7-9-22(21)25(29-28-24)27-20-14-12-18(13-15-20)26(32)30(2)3/h6-16H,1-5H3,(H,27,29)
InChIKeyRHYIYXIIEGPTSZ-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.30
Rot. Bonds6

About 4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide

4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide (PubChem CID 1386587) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide
PubChem CID1386587
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide
SMILESCc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C26H27N5O3S/c1-17-10-11-19(16-23(17)35(33,34)31(4)5)24-21-8-6-7-9-22(21)25(29-28-24)27-20-14-12-18(13-15-20)26(32)30(2)3/h6-16H,1-5H3,(H,27,29)
InChIKeyRHYIYXIIEGPTSZ-UHFFFAOYSA-N
XLogP4.30
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide (CID 1386587) is 4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide is Cc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is RHYIYXIIEGPTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-17-10-11-19(16-23(17)35(33,34)31(4)5)24-21-8-6-7-9-22(21)25(29-28-24)27-20-14-12-18(13-15-20)26(32)30(2)3/h6-16H,1-5H3,(H,27,29).
What are the key properties of 4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide?
4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 489.60 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 1386587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).