N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide

C23H26N2O5S — CID 140641191

About N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide

N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 140641191) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide
• PubChem CID: 140641191
• Molecular Formula: C23H26N2O5S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.16
• IUPAC Name: N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide
• SMILES: O=S(=O)(NC1CN(CCOC2=CCCC3=C2OCCO3)C1)c1ccc2ccccc2c1
• InChI: InChI=1S/C23H26N2O5S/c26-31(27,20-9-8-17-4-1-2-5-18(17)14-20)24-19-15-25(16-19)10-11-28-21-6-3-7-22-23(21)30-13-12-29-22/h1-2,4-6,8-9,14,19,24H,3,7,10-13,15-16H2
• InChIKey: WMLQYALPYGXYRN-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide?

The IUPAC name of N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide (CID 140641191) is N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide.

What is the SMILES notation for N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide?

The canonical SMILES for N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide is O=S(=O)(NC1CN(CCOC2=CCCC3=C2OCCO3)C1)c1ccc2ccccc2c1.

What is the InChIKey of N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide?

The InChIKey is WMLQYALPYGXYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c26-31(27,20-9-8-17-4-1-2-5-18(17)14-20)24-19-15-25(16-19)10-11-28-21-6-3-7-22-23(21)30-13-12-29-22/h1-2,4-6,8-9,14,19,24H,3,7,10-13,15-16H2.

What are the key properties of N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide?

N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 442.54 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 140641191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).