N,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide

C27H29N5O3S — CID 1419630

IUPACN,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC)c3)c3ccccc23)cc1
InChIInChI=1S/C27H29N5O3S/c1-5-32(6-2)27(33)19-13-15-21(16-14-19)29-26-23-10-8-7-9-22(23)25(30-31-26)20-12-11-18(3)24(17-20)36(34,35)28-4/h7-17,28H,5-6H2,1-4H3,(H,29,31)
InChIKeyGDOWDTDQFPGAIB-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.74
Rot. Bonds8

About N,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide

N,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide (PubChem CID 1419630) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
PubChem CID1419630
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC NameN,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC)c3)c3ccccc23)cc1
InChIInChI=1S/C27H29N5O3S/c1-5-32(6-2)27(33)19-13-15-21(16-14-19)29-26-23-10-8-7-9-22(23)25(30-31-26)20-12-11-18(3)24(17-20)36(34,35)28-4/h7-17,28H,5-6H2,1-4H3,(H,29,31)
InChIKeyGDOWDTDQFPGAIB-UHFFFAOYSA-N
XLogP4.74
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide?
The IUPAC name of N,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide (CID 1419630) is N,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide?
The canonical SMILES for N,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide is CCN(CC)C(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC)c3)c3ccccc23)cc1.
What is the InChIKey of N,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide?
The InChIKey is GDOWDTDQFPGAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-5-32(6-2)27(33)19-13-15-21(16-14-19)29-26-23-10-8-7-9-22(23)25(30-31-26)20-12-11-18(3)24(17-20)36(34,35)28-4/h7-17,28H,5-6H2,1-4H3,(H,29,31).
What are the key properties of N,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide?
N,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide has a molecular weight of 503.63 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide is sourced from PubChem (CID 1419630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).