N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

C30H37N5O5S — CID 98411925

About N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 98411925) has the molecular formula C30H37N5O5S and a molecular weight of 579.72 g/mol. Its IUPAC name is N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
• PubChem CID: 98411925
• Molecular Formula: C30H37N5O5S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.25
• IUPAC Name: N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
• SMILES: COc1ccc(-c2ccc(N3CCCN(C(=O)CN(C[C@H]4CCCO4)S(=O)(=O)c4ccc(C)cc4)CC3)nn2)cc1
• InChI: InChI=1S/C30H37N5O5S/c1-23-6-12-27(13-7-23)41(37,38)35(21-26-5-3-20-40-26)22-30(36)34-17-4-16-33(18-19-34)29-15-14-28(31-32-29)24-8-10-25(39-2)11-9-24/h6-15,26H,3-5,16-22H2,1-2H3/t26-/m1/s1
• InChIKey: PEHCCLGRBPAFCG-AREMUKBSSA-N
• XLogP: 3.37
• TPSA: 105.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?

The IUPAC name of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (CID 98411925) is N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

What is the SMILES notation for N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?

The canonical SMILES for N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(C[C@H]4CCCO4)S(=O)(=O)c4ccc(C)cc4)CC3)nn2)cc1.

What is the InChIKey of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?

The InChIKey is PEHCCLGRBPAFCG-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37N5O5S/c1-23-6-12-27(13-7-23)41(37,38)35(21-26-5-3-20-40-26)22-30(36)34-17-4-16-33(18-19-34)29-15-14-28(31-32-29)24-8-10-25(39-2)11-9-24/h6-15,26H,3-5,16-22H2,1-2H3/t26-/m1/s1.

What are the key properties of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?

N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 579.72 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 98411925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).