5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide

C23H26N2O5S — CID 4246547

IUPAC5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCCCCC4)cc3c2C)c1
InChIInChI=1S/C23H26N2O5S/c1-16-20-15-19(31(27,28)25-12-5-3-4-6-13-25)10-11-21(20)30-22(16)23(26)24-17-8-7-9-18(14-17)29-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,24,26)
InChIKeyNFKAKWPEBNCMIM-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.57
Rot. Bonds5

About 5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide

5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 4246547) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID4246547
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCCCCC4)cc3c2C)c1
InChIInChI=1S/C23H26N2O5S/c1-16-20-15-19(31(27,28)25-12-5-3-4-6-13-25)10-11-21(20)30-22(16)23(26)24-17-8-7-9-18(14-17)29-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,24,26)
InChIKeyNFKAKWPEBNCMIM-UHFFFAOYSA-N
XLogP4.57
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4530137
N-(4-fluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 4526754
N-(2,3-dimethylphenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3530969
5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4246543
5-fluoro-3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 9344621
2-chloro-N-(3-methoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26914652
2-chloro-N-(3-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26914552
3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 2373627
5-(dibutylsulfamoyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4081908
5-chloro-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 7992434
N-(3-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385815
7-fluoro-3-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 31009311

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide (CID 4246547) is 5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide is COc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCCCCC4)cc3c2C)c1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is NFKAKWPEBNCMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-16-20-15-19(31(27,28)25-12-5-3-4-6-13-25)10-11-21(20)30-22(16)23(26)24-17-8-7-9-18(14-17)29-2/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,24,26).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide?
5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4246547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).