2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

C20H28N2O4S — CID 33461193

IUPAC2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCc1cc2occ(CC(=O)N3CCCN(S(C)(=O)=O)CC3)c2cc1C(C)C
InChIInChI=1S/C20H28N2O4S/c1-14(2)17-12-18-16(13-26-19(18)10-15(17)3)11-20(23)21-6-5-7-22(9-8-21)27(4,24)25/h10,12-14H,5-9,11H2,1-4H3
InChIKeyZGNSLZUYSSFPGP-UHFFFAOYSA-N
MW392.52 g/mol
LogP2.90
Rot. Bonds4

About 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 33461193) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID33461193
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCc1cc2occ(CC(=O)N3CCCN(S(C)(=O)=O)CC3)c2cc1C(C)C
InChIInChI=1S/C20H28N2O4S/c1-14(2)17-12-18-16(13-26-19(18)10-15(17)3)11-20(23)21-6-5-7-22(9-8-21)27(4,24)25/h10,12-14H,5-9,11H2,1-4H3
InChIKeyZGNSLZUYSSFPGP-UHFFFAOYSA-N
XLogP2.90
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 33461193) is 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is Cc1cc2occ(CC(=O)N3CCCN(S(C)(=O)=O)CC3)c2cc1C(C)C.
What is the InChIKey of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is ZGNSLZUYSSFPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-14(2)17-12-18-16(13-26-19(18)10-15(17)3)11-20(23)21-6-5-7-22(9-8-21)27(4,24)25/h10,12-14H,5-9,11H2,1-4H3.
What are the key properties of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 392.52 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 33461193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).