6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

C26H22FNO6S — CID 166595900

IUPAC6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(Oc2ccccc2)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1
InChIInChI=1S/C26H22FNO6S/c1-2-32-22-11-10-19(33-18-6-4-3-5-7-18)14-25(22)35(30,31)28-26(29)24-15-20-21(27)12-17(16-8-9-16)13-23(20)34-24/h3-7,10-16H,2,8-9H2,1H3,(H,28,29)
InChIKeyHUBXZIWBOXNSLV-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.76
Rot. Bonds8

About 6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595900) has the molecular formula C26H22FNO6S and a molecular weight of 495.53 g/mol. Its IUPAC name is 6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595900
Molecular FormulaC26H22FNO6S
Molecular Weight495.53 g/mol
Exact Mass495.12
IUPAC Name6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(Oc2ccccc2)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1
InChIInChI=1S/C26H22FNO6S/c1-2-32-22-11-10-19(33-18-6-4-3-5-7-18)14-25(22)35(30,31)28-26(29)24-15-20-21(27)12-17(16-8-9-16)13-23(20)34-24/h3-7,10-16H,2,8-9H2,1H3,(H,28,29)
InChIKeyHUBXZIWBOXNSLV-UHFFFAOYSA-N
XLogP5.76
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide
CID 18444616
WO2022081842, Example 61
CID 166595558
WO2022081842, Example 29
CID 166595605
WO2022081842, Example 59
CID 166595643
WO2022081842, Example 60
CID 166595816
WO2022081842, Example 65
CID 166595855
WO2022081842, Example 24
CID 166595859
WO2022081842, Example 64
CID 166595909
WO2022081842, Example 41
CID 166595914
WO2022081842, Example 32
CID 166595939
WO2022081842, Example 67
CID 166595977
WO2022081842, Example 35
CID 166595982

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595900) is 6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is CCOc1ccc(Oc2ccccc2)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1.
What is the InChIKey of 6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is HUBXZIWBOXNSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO6S/c1-2-32-22-11-10-19(33-18-6-4-3-5-7-18)14-25(22)35(30,31)28-26(29)24-15-20-21(27)12-17(16-8-9-16)13-23(20)34-24/h3-7,10-16H,2,8-9H2,1H3,(H,28,29).
What are the key properties of 6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-(2-ethoxy-5-phenoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).