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

C28H26FNO5S — CID 166595982

IUPAC6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(OCc2ccccc2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1
InChIInChI=1S/C28H26FNO5S/c1-17(2)20-10-11-24(34-16-18-6-4-3-5-7-18)27(14-20)36(32,33)30-28(31)26-15-22-23(29)12-21(19-8-9-19)13-25(22)35-26/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,30,31)
InChIKeyGJVAMLDLOFWIMI-UHFFFAOYSA-N
MW507.58 g/mol
LogP6.27
Rot. Bonds8

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

6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166595982) has the molecular formula C28H26FNO5S and a molecular weight of 507.58 g/mol. Its IUPAC name is 6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166595982
Molecular FormulaC28H26FNO5S
Molecular Weight507.58 g/mol
Exact Mass507.15
IUPAC Name6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(OCc2ccccc2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1
InChIInChI=1S/C28H26FNO5S/c1-17(2)20-10-11-24(34-16-18-6-4-3-5-7-18)27(14-20)36(32,33)30-28(31)26-15-22-23(29)12-21(19-8-9-19)13-25(22)35-26/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,30,31)
InChIKeyGJVAMLDLOFWIMI-UHFFFAOYSA-N
XLogP6.27
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide (CID 166595982) is 6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide is CC(C)c1ccc(OCc2ccccc2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1.
What is the InChIKey of 6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is GJVAMLDLOFWIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5S/c1-17(2)20-10-11-24(34-16-18-6-4-3-5-7-18)27(14-20)36(32,33)30-28(31)26-15-22-23(29)12-21(19-8-9-19)13-25(22)35-26/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,30,31).
What are the key properties of 6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 507.58 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-fluoro-N-(2-phenylmethoxy-5-propan-2-ylphenyl)sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).