N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide

C23H22ClFN2O6S — CID 4530457

About N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide

N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 4530457) has the molecular formula C23H22ClFN2O6S and a molecular weight of 508.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide
• PubChem CID: 4530457
• Molecular Formula: C23H22ClFN2O6S
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.09
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
• InChI: InChI=1S/C23H22ClFN2O6S/c1-14-17-13-16(34(29,30)27-8-6-23(7-9-27)31-10-11-32-23)3-5-20(17)33-21(14)22(28)26-15-2-4-19(25)18(24)12-15/h2-5,12-13H,6-11H2,1H3,(H,26,28)
• InChIKey: ZBUWYIWBBCMWCZ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide (CID 4530457) is N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide?

The InChIKey is ZBUWYIWBBCMWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O6S/c1-14-17-13-16(34(29,30)27-8-6-23(7-9-27)31-10-11-32-23)3-5-20(17)33-21(14)22(28)26-15-2-4-19(25)18(24)12-15/h2-5,12-13H,6-11H2,1H3,(H,26,28).

What are the key properties of N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide?

N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 508.96 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4530457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).