N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide

C24H25F3N2O6S — CID 155234318

About N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide

N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide (PubChem CID 155234318) has the molecular formula C24H25F3N2O6S and a molecular weight of 526.53 g/mol. Its IUPAC name is N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
• PubChem CID: 155234318
• Molecular Formula: C24H25F3N2O6S
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.14
• IUPAC Name: N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
• SMILES: CC(Oc1cccc(OC2CCC2)c1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O6S/c1-14(24(25,26)27)33-18-8-5-9-19(34-17-6-4-7-17)22(18)36(31,32)28-23(30)21-12-15-10-11-16(29(2)3)13-20(15)35-21/h5,8-14,17H,4,6-7H2,1-3H3,(H,28,30)
• InChIKey: ISPMGKXBTXJWIZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide (CID 155234318) is N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide is CC(Oc1cccc(OC2CCC2)c1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1)C(F)(F)F.

What is the InChIKey of N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide?

The InChIKey is ISPMGKXBTXJWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O6S/c1-14(24(25,26)27)33-18-8-5-9-19(34-17-6-4-7-17)22(18)36(31,32)28-23(30)21-12-15-10-11-16(29(2)3)13-20(15)35-21/h5,8-14,17H,4,6-7H2,1-3H3,(H,28,30).

What are the key properties of N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide?

N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide has a molecular weight of 526.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 155234318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).