[3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine

C13H17NO3S — CID 117180942

IUPAC[3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine
SMILESCC(C)S(=O)(=O)Cc1coc2c(CN)cccc12
InChIInChI=1S/C13H17NO3S/c1-9(2)18(15,16)8-11-7-17-13-10(6-14)4-3-5-12(11)13/h3-5,7,9H,6,8,14H2,1-2H3
InChIKeyRDXDUXVTUDSZLG-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.21
Rot. Bonds4

About [3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine

[3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine (PubChem CID 117180942) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is [3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine.

Molecular Properties

Compound Name[3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine
PubChem CID117180942
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name[3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine
SMILESCC(C)S(=O)(=O)Cc1coc2c(CN)cccc12
InChIInChI=1S/C13H17NO3S/c1-9(2)18(15,16)8-11-7-17-13-10(6-14)4-3-5-12(11)13/h3-5,7,9H,6,8,14H2,1-2H3
InChIKeyRDXDUXVTUDSZLG-UHFFFAOYSA-N
XLogP2.21
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine?
The IUPAC name of [3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine (CID 117180942) is [3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine.
What is the SMILES notation for [3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine?
The canonical SMILES for [3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine is CC(C)S(=O)(=O)Cc1coc2c(CN)cccc12.
What is the InChIKey of [3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine?
The InChIKey is RDXDUXVTUDSZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(2)18(15,16)8-11-7-17-13-10(6-14)4-3-5-12(11)13/h3-5,7,9H,6,8,14H2,1-2H3.
What are the key properties of [3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine?
[3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine has a molecular weight of 267.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propan-2-ylsulfonylmethyl)-1-benzofuran-7-yl]methanamine is sourced from PubChem (CID 117180942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).