1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine

C15H21BrN2O3S — CID 120709093

IUPAC1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)c2cc(Br)cc3c2OCC3)CC1
InChIInChI=1S/C15H21BrN2O3S/c1-10(17)11-2-5-18(6-3-11)22(19,20)14-9-13(16)8-12-4-7-21-15(12)14/h8-11H,2-7,17H2,1H3
InChIKeyYNOWYVYLFNEKPE-UHFFFAOYSA-N
MW389.32 g/mol
LogP2.13
Rot. Bonds3

About 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine

1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine (PubChem CID 120709093) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine
PubChem CID120709093
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)c2cc(Br)cc3c2OCC3)CC1
InChIInChI=1S/C15H21BrN2O3S/c1-10(17)11-2-5-18(6-3-11)22(19,20)14-9-13(16)8-12-4-7-21-15(12)14/h8-11H,2-7,17H2,1H3
InChIKeyYNOWYVYLFNEKPE-UHFFFAOYSA-N
XLogP2.13
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine (CID 120709093) is 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine is CC(N)C1CCN(S(=O)(=O)c2cc(Br)cc3c2OCC3)CC1.
What is the InChIKey of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine?
The InChIKey is YNOWYVYLFNEKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-10(17)11-2-5-18(6-3-11)22(19,20)14-9-13(16)8-12-4-7-21-15(12)14/h8-11H,2-7,17H2,1H3.
What are the key properties of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine?
1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine has a molecular weight of 389.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine is sourced from PubChem (CID 120709093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).