3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide

C25H29N5O4S — CID 55338173

About 3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide

3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide (PubChem CID 55338173) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide
• PubChem CID: 55338173
• Molecular Formula: C25H29N5O4S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.19
• IUPAC Name: 3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide
• SMILES: CC(C)Cn1nc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c2ccccc2c1=O
• InChI: InChI=1S/C25H29N5O4S/c1-17(2)16-30-25(32)21-12-6-5-11-20(21)23(28-30)24(31)27-18-9-8-10-19(15-18)35(33,34)29-22-13-4-3-7-14-26-22/h5-6,8-12,15,17H,3-4,7,13-14,16H2,1-2H3,(H,26,29)(H,27,31)
• InChIKey: JXUNMWBJYSGBBY-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 122.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide?

The IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide (CID 55338173) is 3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide.

What is the SMILES notation for 3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide?

The canonical SMILES for 3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c2ccccc2c1=O.

What is the InChIKey of 3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide?

The InChIKey is JXUNMWBJYSGBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-17(2)16-30-25(32)21-12-6-5-11-20(21)23(28-30)24(31)27-18-9-8-10-19(15-18)35(33,34)29-22-13-4-3-7-14-26-22/h5-6,8-12,15,17H,3-4,7,13-14,16H2,1-2H3,(H,26,29)(H,27,31).

What are the key properties of 3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide?

3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide is sourced from PubChem (CID 55338173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).