3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide

C25H30N4O5S — CID 55853726

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide (PubChem CID 55853726) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
• PubChem CID: 55853726
• Molecular Formula: C25H30N4O5S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.19
• IUPAC Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
• SMILES: Cc1cc(C)n(Cc2cccc(CNC(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)n1
• InChI: InChI=1S/C25H30N4O5S/c1-18-13-19(2)29(28-18)17-21-6-3-5-20(14-21)16-26-25(30)9-10-27-35(31,32)22-7-8-23-24(15-22)34-12-4-11-33-23/h3,5-8,13-15,27H,4,9-12,16-17H2,1-2H3,(H,26,30)
• InChIKey: YEXOAOQWAGSIFG-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide?

The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide (CID 55853726) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide.

What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide?

The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide is Cc1cc(C)n(Cc2cccc(CNC(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)n1.

What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide?

The InChIKey is YEXOAOQWAGSIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-18-13-19(2)29(28-18)17-21-6-3-5-20(14-21)16-26-25(30)9-10-27-35(31,32)22-7-8-23-24(15-22)34-12-4-11-33-23/h3,5-8,13-15,27H,4,9-12,16-17H2,1-2H3,(H,26,30).

What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide?

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide has a molecular weight of 498.61 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 55853726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).