1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone

C15H18N2O4S — CID 71922752

IUPAC1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C15H18N2O4S/c1-12(18)16-7-4-8-17(10-9-16)22(19,20)15-11-13-5-2-3-6-14(13)21-15/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyHGUQYBZGTRYJLN-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.68
Rot. Bonds2

About 1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 71922752) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID71922752
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C15H18N2O4S/c1-12(18)16-7-4-8-17(10-9-16)22(19,20)15-11-13-5-2-3-6-14(13)21-15/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyHGUQYBZGTRYJLN-UHFFFAOYSA-N
XLogP1.68
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone (CID 71922752) is 1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(S(=O)(=O)c2cc3ccccc3o2)CC1.
What is the InChIKey of 1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is HGUQYBZGTRYJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-12(18)16-7-4-8-17(10-9-16)22(19,20)15-11-13-5-2-3-6-14(13)21-15/h2-3,5-6,11H,4,7-10H2,1H3.
What are the key properties of 1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 322.39 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzofuran-2-ylsulfonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71922752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).