Nav1.7-IN-3

C₁₇H₂₀ClFN₄O₂S₂ — CID 118112300

About Nav1.7-IN-3

Nav1.7-IN-3 (PubChem CID 118112300) has the molecular formula C₁₇H₂₀ClFN₄O₂S₂ and a molecular weight of 430.96 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: Nav1.7-IN-3
• PubChem CID: 118112300
• Molecular Formula: C₁₇H₂₀ClFN₄O₂S₂
• Molecular Weight: 430.96 g/mol
• Exact Mass: 430.07
• IUPAC Name: 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
• InChI: InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
• InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.96
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Nav1.7-IN-3?

The IUPAC name of Nav1.7-IN-3 (CID 118112300) is 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for Nav1.7-IN-3?

The canonical SMILES for Nav1.7-IN-3 is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F.

What is the InChIKey of Nav1.7-IN-3?

The InChIKey is XFWKBJBSEOZBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22).

What are the key properties of Nav1.7-IN-3?

Nav1.7-IN-3 has a molecular weight of 430.96 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Nav1.7-IN-3 is sourced from PubChem (CID 118112300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118112300 — identifiers, structure, computed properties (public domain)

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