5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide

C25H27F2N3O3S2 — CID 66801551

About 5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide

5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 66801551) has the molecular formula C25H27F2N3O3S2 and a molecular weight of 519.64 g/mol. Its IUPAC name is 5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
• PubChem CID: 66801551
• Molecular Formula: C25H27F2N3O3S2
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.15
• IUPAC Name: 5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
• SMILES: Cc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(F)cc12
• InChI: InChI=1S/C25H27F2N3O3S2/c1-16-21-14-18(26)5-7-23(21)34-25(16)35(31,32)28-10-2-3-11-30-12-8-17(9-13-30)24-20-6-4-19(27)15-22(20)33-29-24/h4-7,14-15,17,28H,2-3,8-13H2,1H3
• InChIKey: GCGNPPCFOWHEEJ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide?

The IUPAC name of 5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 66801551) is 5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide.

What is the SMILES notation for 5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide?

The canonical SMILES for 5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(F)cc12.

What is the InChIKey of 5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide?

The InChIKey is GCGNPPCFOWHEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3S2/c1-16-21-14-18(26)5-7-23(21)34-25(16)35(31,32)28-10-2-3-11-30-12-8-17(9-13-30)24-20-6-4-19(27)15-22(20)33-29-24/h4-7,14-15,17,28H,2-3,8-13H2,1H3.

What are the key properties of 5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide?

5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 519.64 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66801551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).