4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide

C24H29N5O4S — CID 90490510

IUPAC4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H29N5O4S/c1-27(2)34(32,33)19-11-9-18(10-12-19)23(30)25-17-22-20-7-3-4-8-21(20)24(31)29(26-22)16-15-28-13-5-6-14-28/h3-4,7-12H,5-6,13-17H2,1-2H3,(H,25,30)
InChIKeyNTQFXQXXGUPQGM-UHFFFAOYSA-N
MW483.59 g/mol
LogP1.67
Rot. Bonds8

About 4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide

4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide (PubChem CID 90490510) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
PubChem CID90490510
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H29N5O4S/c1-27(2)34(32,33)19-11-9-18(10-12-19)23(30)25-17-22-20-7-3-4-8-21(20)24(31)29(26-22)16-15-28-13-5-6-14-28/h3-4,7-12H,5-6,13-17H2,1-2H3,(H,25,30)
InChIKeyNTQFXQXXGUPQGM-UHFFFAOYSA-N
XLogP1.67
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide (CID 90490510) is 4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide?
The InChIKey is NTQFXQXXGUPQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-27(2)34(32,33)19-11-9-18(10-12-19)23(30)25-17-22-20-7-3-4-8-21(20)24(31)29(26-22)16-15-28-13-5-6-14-28/h3-4,7-12H,5-6,13-17H2,1-2H3,(H,25,30).
What are the key properties of 4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide?
4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide has a molecular weight of 483.59 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide is sourced from PubChem (CID 90490510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).