[5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine

C16H17FN2O3S — CID 56708715

IUPAC[5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCS(=O)(=O)Cc1ccc(-c2cc(F)cc3c2OC(CN)C3)nc1
InChIInChI=1S/C16H17FN2O3S/c1-23(20,21)9-10-2-3-15(19-8-10)14-6-12(17)4-11-5-13(7-18)22-16(11)14/h2-4,6,8,13H,5,7,9,18H2,1H3
InChIKeyUIGXQKDLVGFUGX-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.69
Rot. Bonds4

About [5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine

[5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine (PubChem CID 56708715) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is [5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
PubChem CID56708715
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name[5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCS(=O)(=O)Cc1ccc(-c2cc(F)cc3c2OC(CN)C3)nc1
InChIInChI=1S/C16H17FN2O3S/c1-23(20,21)9-10-2-3-15(19-8-10)14-6-12(17)4-11-5-13(7-18)22-16(11)14/h2-4,6,8,13H,5,7,9,18H2,1H3
InChIKeyUIGXQKDLVGFUGX-UHFFFAOYSA-N
XLogP1.69
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of [5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine (CID 56708715) is [5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine is CS(=O)(=O)Cc1ccc(-c2cc(F)cc3c2OC(CN)C3)nc1.
What is the InChIKey of [5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The InChIKey is UIGXQKDLVGFUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-23(20,21)9-10-2-3-15(19-8-10)14-6-12(17)4-11-5-13(7-18)22-16(11)14/h2-4,6,8,13H,5,7,9,18H2,1H3.
What are the key properties of [5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine?
[5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine has a molecular weight of 336.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-7-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 56708715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).