N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide

C21H22N2O4S — CID 9362905

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C21H22N2O4S/c24-21(20-15-16-7-3-4-8-19(16)27-20)22-17-9-11-18(12-10-17)28(25,26)23-13-5-1-2-6-14-23/h3-4,7-12,15H,1-2,5-6,13-14H2,(H,22,24)
InChIKeyBLKXMWSCOMBBMY-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.25
Rot. Bonds4

About N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 9362905) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID9362905
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C21H22N2O4S/c24-21(20-15-16-7-3-4-8-19(16)27-20)22-17-9-11-18(12-10-17)28(25,26)23-13-5-1-2-6-14-23/h3-4,7-12,15H,1-2,5-6,13-14H2,(H,22,24)
InChIKeyBLKXMWSCOMBBMY-UHFFFAOYSA-N
XLogP4.25
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 6459741
2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone
CID 110828562
N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 7921841
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 4799236
N-(4-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 744283
N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 89236326
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 26189226
3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 2373627
N-naphthalen-2-yl-4-piperidin-1-ylsulfonylbenzamide
CID 4081261
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide
CID 3566147
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 4054605
5-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)furan-2-carboxamide
CID 17431155

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide (CID 9362905) is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc2ccccc2o1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is BLKXMWSCOMBBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-21(20-15-16-7-3-4-8-19(16)27-20)22-17-9-11-18(12-10-17)28(25,26)23-13-5-1-2-6-14-23/h3-4,7-12,15H,1-2,5-6,13-14H2,(H,22,24).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9362905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).