N-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide

C25H26FNO5S — CID 166595855

IUPACN-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(OC2CCC2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1
InChIInChI=1S/C25H26FNO5S/c1-14(2)16-8-9-21(31-18-4-3-5-18)24(12-16)33(29,30)27-25(28)23-13-19-20(26)10-17(15-6-7-15)11-22(19)32-23/h8-15,18H,3-7H2,1-2H3,(H,27,28)
InChIKeyVYMDYEVJBFTPLU-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.62
Rot. Bonds7

About N-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide

N-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595855) has the molecular formula C25H26FNO5S and a molecular weight of 471.55 g/mol. Its IUPAC name is N-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595855
Molecular FormulaC25H26FNO5S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC NameN-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(OC2CCC2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1
InChIInChI=1S/C25H26FNO5S/c1-14(2)16-8-9-21(31-18-4-3-5-18)24(12-16)33(29,30)27-25(28)23-13-19-20(26)10-17(15-6-7-15)11-22(19)32-23/h8-15,18H,3-7H2,1-2H3,(H,27,28)
InChIKeyVYMDYEVJBFTPLU-UHFFFAOYSA-N
XLogP5.62
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595855) is N-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide is CC(C)c1ccc(OC2CCC2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1.
What is the InChIKey of N-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is VYMDYEVJBFTPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO5S/c1-14(2)16-8-9-21(31-18-4-3-5-18)24(12-16)33(29,30)27-25(28)23-13-19-20(26)10-17(15-6-7-15)11-22(19)32-23/h8-15,18H,3-7H2,1-2H3,(H,27,28).
What are the key properties of N-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
N-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 471.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclobutyloxy-5-propan-2-ylphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).