N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline

C18H21NO4S — CID 122157309

IUPACN-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline
SMILESCOc1cc2c(cc1CNc1ccccc1S(C)(=O)=O)OC(C)C2
InChIInChI=1S/C18H21NO4S/c1-12-8-13-9-16(22-2)14(10-17(13)23-12)11-19-15-6-4-5-7-18(15)24(3,20)21/h4-7,9-10,12,19H,8,11H2,1-3H3
InChIKeyUXNKNRILDLHWPY-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.03
Rot. Bonds5

About N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline

N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline (PubChem CID 122157309) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline
PubChem CID122157309
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline
SMILESCOc1cc2c(cc1CNc1ccccc1S(C)(=O)=O)OC(C)C2
InChIInChI=1S/C18H21NO4S/c1-12-8-13-9-16(22-2)14(10-17(13)23-12)11-19-15-6-4-5-7-18(15)24(3,20)21/h4-7,9-10,12,19H,8,11H2,1-3H3
InChIKeyUXNKNRILDLHWPY-UHFFFAOYSA-N
XLogP3.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]aniline
CID 115349438
1-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]methanamine
CID 34539767
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 106186264
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 47008214
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]piperidin-1-amine
CID 83006494
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiadiazol-5-amine
CID 107649544
(1S)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(2-methylphenyl)ethanamine
CID 30615935
(1R)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-thiophen-2-ylethanamine
CID 115349722
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pentan-3-amine
CID 78910481
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-yn-1-amine
CID 78910545
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]oxetan-3-amine
CID 115349694

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline?
The IUPAC name of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline (CID 122157309) is N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline is COc1cc2c(cc1CNc1ccccc1S(C)(=O)=O)OC(C)C2.
What is the InChIKey of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline?
The InChIKey is UXNKNRILDLHWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-8-13-9-16(22-2)14(10-17(13)23-12)11-19-15-6-4-5-7-18(15)24(3,20)21/h4-7,9-10,12,19H,8,11H2,1-3H3.
What are the key properties of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline?
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline has a molecular weight of 347.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline is sourced from PubChem (CID 122157309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).