N-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide

C24H26FNO5S — CID 166595605

IUPACN-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(C(C)CC)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1
InChIInChI=1S/C24H26FNO5S/c1-4-14(3)16-8-9-20(30-5-2)23(12-16)32(28,29)26-24(27)22-13-18-19(25)10-17(15-6-7-15)11-21(18)31-22/h8-15H,4-7H2,1-3H3,(H,26,27)
InChIKeyKJLGNIPPYABGOF-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.48
Rot. Bonds8

About N-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide

N-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595605) has the molecular formula C24H26FNO5S and a molecular weight of 459.54 g/mol. Its IUPAC name is N-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595605
Molecular FormulaC24H26FNO5S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC NameN-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(C(C)CC)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1
InChIInChI=1S/C24H26FNO5S/c1-4-14(3)16-8-9-20(30-5-2)23(12-16)32(28,29)26-24(27)22-13-18-19(25)10-17(15-6-7-15)11-21(18)31-22/h8-15H,4-7H2,1-3H3,(H,26,27)
InChIKeyKJLGNIPPYABGOF-UHFFFAOYSA-N
XLogP5.48
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595605) is N-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide is CCOc1ccc(C(C)CC)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1.
What is the InChIKey of N-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is KJLGNIPPYABGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO5S/c1-4-14(3)16-8-9-20(30-5-2)23(12-16)32(28,29)26-24(27)22-13-18-19(25)10-17(15-6-7-15)11-21(18)31-22/h8-15H,4-7H2,1-3H3,(H,26,27).
What are the key properties of N-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide?
N-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butan-2-yl-2-ethoxyphenyl)sulfonyl-6-cyclopropyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).