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

C22H24N6O5S — CID 24651698

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

N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide (PubChem CID 24651698) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
• PubChem CID: 24651698
• Molecular Formula: C22H24N6O5S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.15
• IUPAC Name: N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
• SMILES: CN(CC(=O)Nc1cccc(-c2nnnn2C2CC2)c1)S(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H24N6O5S/c1-27(34(30,31)18-8-9-19-20(13-18)33-11-3-10-32-19)14-21(29)23-16-5-2-4-15(12-16)22-24-25-26-28(22)17-6-7-17/h2,4-5,8-9,12-13,17H,3,6-7,10-11,14H2,1H3,(H,23,29)
• InChIKey: FPNAXPHIQPMMQK-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 128.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide (CID 24651698) is N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide.

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

The canonical SMILES for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide is CN(CC(=O)Nc1cccc(-c2nnnn2C2CC2)c1)S(=O)(=O)c1ccc2c(c1)OCCCO2.

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

The InChIKey is FPNAXPHIQPMMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-27(34(30,31)18-8-9-19-20(13-18)33-11-3-10-32-19)14-21(29)23-16-5-2-4-15(12-16)22-24-25-26-28(22)17-6-7-17/h2,4-5,8-9,12-13,17H,3,6-7,10-11,14H2,1H3,(H,23,29).

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

N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide has a molecular weight of 484.54 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide is sourced from PubChem (CID 24651698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).