[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone

C19H25NO5S — CID 96996576

IUPAC[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone
SMILESCCc1ccc([C@H]2CCCCCN2C(=O)c2ccc(CS(C)(=O)=O)o2)o1
InChIInChI=1S/C19H25NO5S/c1-3-14-8-10-17(24-14)16-7-5-4-6-12-20(16)19(21)18-11-9-15(25-18)13-26(2,22)23/h8-11,16H,3-7,12-13H2,1-2H3/t16-/m1/s1
InChIKeyYSBLNIRYSTVISD-MRXNPFEDSA-N
MW379.48 g/mol
LogP3.74
Rot. Bonds5

About [(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone

[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone (PubChem CID 96996576) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is [(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone
PubChem CID96996576
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone
SMILESCCc1ccc([C@H]2CCCCCN2C(=O)c2ccc(CS(C)(=O)=O)o2)o1
InChIInChI=1S/C19H25NO5S/c1-3-14-8-10-17(24-14)16-7-5-4-6-12-20(16)19(21)18-11-9-15(25-18)13-26(2,22)23/h8-11,16H,3-7,12-13H2,1-2H3/t16-/m1/s1
InChIKeyYSBLNIRYSTVISD-MRXNPFEDSA-N
XLogP3.74
TPSA80.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone with MolForge

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Related Compounds

N-[[1-(5-ethylfuran-2-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 51079365
1-bicyclo[1.1.0]butanyl-[2-(5-ethylfuran-2-yl)azepan-1-yl]methanone
CID 167774935
(5-ethylfuran-2-yl)-[2-[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 128990688
(3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124730747
(5-ethylfuran-2-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 79560435
(5-ethylfuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028614
3-[(2R)-1-(5-ethylfuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 129367512
[2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 70706464
methyl 2-[(2R)-1-(5-ethylfuran-2-carbonyl)piperidin-2-yl]acetate
CID 93436463
1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95633128
1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169268
[(2S)-2-(5-ethylfuran-2-yl)piperidin-1-yl]-[3-(methoxymethyl)-1,2-oxazol-4-yl]methanone
CID 164639845

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone?
The IUPAC name of [(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone (CID 96996576) is [(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone?
The canonical SMILES for [(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone is CCc1ccc([C@H]2CCCCCN2C(=O)c2ccc(CS(C)(=O)=O)o2)o1.
What is the InChIKey of [(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone?
The InChIKey is YSBLNIRYSTVISD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-3-14-8-10-17(24-14)16-7-5-4-6-12-20(16)19(21)18-11-9-15(25-18)13-26(2,22)23/h8-11,16H,3-7,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone?
[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone has a molecular weight of 379.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 96996576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).