2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one

C14H17NO4S — CID 114736219

IUPAC2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one
SMILESCc1cccc2cc(C(=O)C(N)CCS(C)(=O)=O)oc12
InChIInChI=1S/C14H17NO4S/c1-9-4-3-5-10-8-12(19-14(9)10)13(16)11(15)6-7-20(2,17)18/h3-5,8,11H,6-7,15H2,1-2H3
InChIKeyDGKDTBSYZAFNMI-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.69
Rot. Bonds5

About 2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one

2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one (PubChem CID 114736219) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one
PubChem CID114736219
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one
SMILESCc1cccc2cc(C(=O)C(N)CCS(C)(=O)=O)oc12
InChIInChI=1S/C14H17NO4S/c1-9-4-3-5-10-8-12(19-14(9)10)13(16)11(15)6-7-20(2,17)18/h3-5,8,11H,6-7,15H2,1-2H3
InChIKeyDGKDTBSYZAFNMI-UHFFFAOYSA-N
XLogP1.69
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(7-methyl-1-benzofuran-2-yl)butan-1-one
CID 114736309
1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 14468440
2-amino-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one
CID 114736846
[4-(aminomethyl)phenyl]-(7-methyl-1-benzofuran-2-yl)methanone
CID 114736158
1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfanylethanone
CID 114725200
1-(7-methyl-1-benzofuran-2-yl)propan-1-amine
CID 65440950
6-amino-4-ethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-one
CID 114736731
(7-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methanone
CID 112614517
1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol
CID 115836472
2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one
CID 116552047
N-[(2R)-butan-2-yl]-7-methyl-1-benzofuran-2-carboxamide
CID 99646762
3-methoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-amine
CID 114728058

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one (CID 114736219) is 2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one is Cc1cccc2cc(C(=O)C(N)CCS(C)(=O)=O)oc12.
What is the InChIKey of 2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is DGKDTBSYZAFNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9-4-3-5-10-8-12(19-14(9)10)13(16)11(15)6-7-20(2,17)18/h3-5,8,11H,6-7,15H2,1-2H3.
What are the key properties of 2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one?
2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 295.36 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(7-methyl-1-benzofuran-2-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 114736219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).