N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C22H19N3O5S2 — CID 90563998

About N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 90563998) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• PubChem CID: 90563998
• Molecular Formula: C22H19N3O5S2
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.08
• IUPAC Name: N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• SMILES: O=S(=O)(Nc1ccccc1Cc1nc(-c2cccs2)no1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H19N3O5S2/c26-32(27,16-8-9-18-19(14-16)29-11-4-10-28-18)25-17-6-2-1-5-15(17)13-21-23-22(24-30-21)20-7-3-12-31-20/h1-3,5-9,12,14,25H,4,10-11,13H2
• InChIKey: MPBRMCUIUWHTQG-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 103.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The IUPAC name of N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 90563998) is N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

What is the SMILES notation for N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The canonical SMILES for N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(Nc1ccccc1Cc1nc(-c2cccs2)no1)c1ccc2c(c1)OCCCO2.

What is the InChIKey of N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The InChIKey is MPBRMCUIUWHTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c26-32(27,16-8-9-18-19(14-16)29-11-4-10-28-18)25-17-6-2-1-5-15(17)13-21-23-22(24-30-21)20-7-3-12-31-20/h1-3,5-9,12,14,25H,4,10-11,13H2.

What are the key properties of N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 469.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 90563998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).