6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide

C26H27ClFN3O3S — CID 56943600

About 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide

6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide (PubChem CID 56943600) has the molecular formula C26H27ClFN3O3S and a molecular weight of 516.04 g/mol. Its IUPAC name is 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide
• PubChem CID: 56943600
• Molecular Formula: C26H27ClFN3O3S
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.14
• IUPAC Name: 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide
• SMILES: O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2cc(Cl)ccc2c1
• InChI: InChI=1S/C26H27ClFN3O3S/c27-21-5-3-20-16-23(7-4-19(20)15-21)35(32,33)29-11-1-2-12-31-13-9-18(10-14-31)26-24-8-6-22(28)17-25(24)34-30-26/h3-8,15-18,29H,1-2,9-14H2
• InChIKey: LMPJCXOOACXKHV-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide?

The IUPAC name of 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide (CID 56943600) is 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide.

What is the SMILES notation for 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide?

The canonical SMILES for 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide is O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2cc(Cl)ccc2c1.

What is the InChIKey of 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide?

The InChIKey is LMPJCXOOACXKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O3S/c27-21-5-3-20-16-23(7-4-19(20)15-21)35(32,33)29-11-1-2-12-31-13-9-18(10-14-31)26-24-8-6-22(28)17-25(24)34-30-26/h3-8,15-18,29H,1-2,9-14H2.

What are the key properties of 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide?

6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide has a molecular weight of 516.04 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 56943600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).