N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide

C25H26ClN3O8S2 — CID 163379163

About N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide (PubChem CID 163379163) has the molecular formula C25H26ClN3O8S2 and a molecular weight of 596.08 g/mol. Its IUPAC name is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide
• PubChem CID: 163379163
• Molecular Formula: C25H26ClN3O8S2
• Molecular Weight: 596.08 g/mol
• Exact Mass: 595.08
• IUPAC Name: N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide
• SMILES: O=C(NC1CC2(C1)CC(c1nc3cc(Cl)ccc3o1)C2)c1ccc(S(=O)(=O)NC(=O)C2CCCS(=O)(=O)C2)o1
• InChI: InChI=1S/C25H26ClN3O8S2/c26-16-3-4-19-18(8-16)28-24(37-19)15-9-25(10-15)11-17(12-25)27-23(31)20-5-6-21(36-20)39(34,35)29-22(30)14-2-1-7-38(32,33)13-14/h3-6,8,14-15,17H,1-2,7,9-13H2,(H,27,31)(H,29,30)
• InChIKey: KQCACENRJLKNOL-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 165.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.08
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide?

The IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide (CID 163379163) is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide.

What is the SMILES notation for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide?

The canonical SMILES for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide is O=C(NC1CC2(C1)CC(c1nc3cc(Cl)ccc3o1)C2)c1ccc(S(=O)(=O)NC(=O)C2CCCS(=O)(=O)C2)o1.

What is the InChIKey of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide?

The InChIKey is KQCACENRJLKNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O8S2/c26-16-3-4-19-18(8-16)28-24(37-19)15-9-25(10-15)11-17(12-25)27-23(31)20-5-6-21(36-20)39(34,35)29-22(30)14-2-1-7-38(32,33)13-14/h3-6,8,14-15,17H,1-2,7,9-13H2,(H,27,31)(H,29,30).

What are the key properties of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide?

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide has a molecular weight of 596.08 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide is sourced from PubChem (CID 163379163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).