2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide

C25H30N4O5S — CID 42889288

About 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide (PubChem CID 42889288) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide
• PubChem CID: 42889288
• Molecular Formula: C25H30N4O5S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.19
• IUPAC Name: 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide
• SMILES: Cc1ccc(-n2ncc(C(C)NC(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCCO4)c2C)cc1
• InChI: InChI=1S/C25H30N4O5S/c1-17-6-8-20(9-7-17)29-19(3)22(15-26-29)18(2)27-25(30)16-28(4)35(31,32)21-10-11-23-24(14-21)34-13-5-12-33-23/h6-11,14-15,18H,5,12-13,16H2,1-4H3,(H,27,30)
• InChIKey: NODMVEZYOCVVDL-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide?

The IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide (CID 42889288) is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide.

What is the SMILES notation for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide?

The canonical SMILES for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide is Cc1ccc(-n2ncc(C(C)NC(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCCO4)c2C)cc1.

What is the InChIKey of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide?

The InChIKey is NODMVEZYOCVVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-17-6-8-20(9-7-17)29-19(3)22(15-26-29)18(2)27-25(30)16-28(4)35(31,32)21-10-11-23-24(14-21)34-13-5-12-33-23/h6-11,14-15,18H,5,12-13,16H2,1-4H3,(H,27,30).

What are the key properties of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide?

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide has a molecular weight of 498.61 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide is sourced from PubChem (CID 42889288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).