1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane

C20H23NO3S — CID 121146254

IUPAC1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane
SMILESO=S(=O)(c1ccc2c(c1)CCO2)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C20H23NO3S/c22-25(23,19-9-10-20-17(14-19)11-13-24-20)21-12-5-4-8-18(15-21)16-6-2-1-3-7-16/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2
InChIKeyNFXJGESETKLLSB-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.58
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane

1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane (PubChem CID 121146254) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane
PubChem CID121146254
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane
SMILESO=S(=O)(c1ccc2c(c1)CCO2)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C20H23NO3S/c22-25(23,19-9-10-20-17(14-19)11-13-24-20)21-12-5-4-8-18(15-21)16-6-2-1-3-7-16/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2
InChIKeyNFXJGESETKLLSB-UHFFFAOYSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
2-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]-1,3-thiazole
CID 126775746
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-ol
CID 66291738
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methanol
CID 43589686
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde
CID 162360978
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106672599
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396
1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane
CID 90608635
[(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol
CID 169128286
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidine-3-carboxylate
CID 6930883
3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 121146815
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51294863

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane (CID 121146254) is 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane is O=S(=O)(c1ccc2c(c1)CCO2)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane?
The InChIKey is NFXJGESETKLLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c22-25(23,19-9-10-20-17(14-19)11-13-24-20)21-12-5-4-8-18(15-21)16-6-2-1-3-7-16/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane?
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane has a molecular weight of 357.48 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane is sourced from PubChem (CID 121146254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).