2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide

C20H25Cl2N5O4S — CID 162727771

About 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide

2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide (PubChem CID 162727771) has the molecular formula C20H25Cl2N5O4S and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
• PubChem CID: 162727771
• Molecular Formula: C20H25Cl2N5O4S
• Molecular Weight: 502.42 g/mol
• Exact Mass: 501.10
• IUPAC Name: 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
• SMILES: Cc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc(S(=O)(=O)N2CCCN(C)CC2)c1C
• InChI: InChI=1S/C20H25Cl2N5O4S/c1-13-9-15(24-18(28)12-27-20(29)19(22)16(21)11-23-27)10-17(14(13)2)32(30,31)26-6-4-5-25(3)7-8-26/h9-11H,4-8,12H2,1-3H3,(H,24,28)
• InChIKey: SCHVSDOVKPWGMP-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide?

The IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide (CID 162727771) is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide.

What is the SMILES notation for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide?

The canonical SMILES for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide is Cc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc(S(=O)(=O)N2CCCN(C)CC2)c1C.

What is the InChIKey of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide?

The InChIKey is SCHVSDOVKPWGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O4S/c1-13-9-15(24-18(28)12-27-20(29)19(22)16(21)11-23-27)10-17(14(13)2)32(30,31)26-6-4-5-25(3)7-8-26/h9-11H,4-8,12H2,1-3H3,(H,24,28).

What are the key properties of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide?

2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide has a molecular weight of 502.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3,4-dimethyl-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide is sourced from PubChem (CID 162727771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).