[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone

C20H26N2O5S — CID 3243719

IUPAC[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C20H26N2O5S/c1-15-17-14-16(28(24,25)22-8-4-2-3-5-9-22)6-7-18(17)27-19(15)20(23)21-10-12-26-13-11-21/h6-7,14H,2-5,8-13H2,1H3
InChIKeyLRANJHLVJHMZOX-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.78
Rot. Bonds3

About [5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone

[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone (PubChem CID 3243719) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is [5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone
PubChem CID3243719
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C20H26N2O5S/c1-15-17-14-16(28(24,25)22-8-4-2-3-5-9-22)6-7-18(17)27-19(15)20(23)21-10-12-26-13-11-21/h6-7,14H,2-5,8-13H2,1H3
InChIKeyLRANJHLVJHMZOX-UHFFFAOYSA-N
XLogP2.78
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 4089524
(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 5091000
(4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 4061891
5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4246543
N-(4-fluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 4526754
N-butan-2-yl-3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 4059945
N-(2,3-dimethylphenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3530969
3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 5220536
N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3596456
(5-ethoxy-3-methyl-1-benzofuran-2-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 71904304
5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4246547
5-fluoro-3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 9344621

Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone (CID 3243719) is [5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone is Cc1c(C(=O)N2CCOCC2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12.
What is the InChIKey of [5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone?
The InChIKey is LRANJHLVJHMZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-15-17-14-16(28(24,25)22-8-4-2-3-5-9-22)6-7-18(17)27-19(15)20(23)21-10-12-26-13-11-21/h6-7,14H,2-5,8-13H2,1H3.
What are the key properties of [5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone?
[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone has a molecular weight of 406.50 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3243719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).