N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide

C26H26N2O4S — CID 18860774

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide
SMILESO=C(Cc1coc2ccc3ccccc3c12)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H26N2O4S/c29-25(17-20-18-32-24-14-9-19-7-3-4-8-23(19)26(20)24)27-21-10-12-22(13-11-21)33(30,31)28-15-5-1-2-6-16-28/h3-4,7-14,18H,1-2,5-6,15-17H2,(H,27,29)
InChIKeyKIKSIHKNGJUDNB-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.33
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide (PubChem CID 18860774) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide
PubChem CID18860774
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide
SMILESO=C(Cc1coc2ccc3ccccc3c12)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H26N2O4S/c29-25(17-20-18-32-24-14-9-19-7-3-4-8-23(19)26(20)24)27-21-10-12-22(13-11-21)33(30,31)28-15-5-1-2-6-16-28/h3-4,7-14,18H,1-2,5-6,15-17H2,(H,27,29)
InChIKeyKIKSIHKNGJUDNB-UHFFFAOYSA-N
XLogP5.33
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzo[e][1]benzofuran-1-yl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 18860776
2-benzo[e][1]benzofuran-1-yl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4289889
2-benzo[e][1]benzofuran-1-yl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922400
2-benzo[e][1]benzofuran-1-yl-N-piperidin-1-ylacetamide
CID 9271571
2-benzo[e][1]benzofuran-1-yl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 18860730
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 18861536
2-benzo[e][1]benzofuran-1-yl-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]acetamide
CID 18860779
2-(1,2-benzoxazol-3-yl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9068927
2-(6-methoxy-1-benzofuran-3-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3971736
2-benzo[e][1]benzofuran-1-yl-N-(2-chlorophenyl)acetamide
CID 829773
2-benzo[e][1]benzofuran-1-yl-N-(2-piperidin-1-ylethyl)acetamide
CID 4728264
2-benzo[e][1]benzofuran-1-yl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 4728274

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide (CID 18860774) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide is O=C(Cc1coc2ccc3ccccc3c12)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide?
The InChIKey is KIKSIHKNGJUDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c29-25(17-20-18-32-24-14-9-19-7-3-4-8-23(19)26(20)24)27-21-10-12-22(13-11-21)33(30,31)28-15-5-1-2-6-16-28/h3-4,7-14,18H,1-2,5-6,15-17H2,(H,27,29).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide has a molecular weight of 462.57 g/mol, XLogP of 5.33, 5 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]-2-benzo[e][1]benzofuran-1-ylacetamide is sourced from PubChem (CID 18860774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).