1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone

C19H18O4S — CID 160839013

IUPAC1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone
SMILESCC(=O)c1c(C)oc2ccc(CS(=O)(=O)c3ccccc3C)cc12
InChIInChI=1S/C19H18O4S/c1-12-6-4-5-7-18(12)24(21,22)11-15-8-9-17-16(10-15)19(13(2)20)14(3)23-17/h4-10H,11H2,1-3H3
InChIKeyFICAHYHKJRTXRM-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.23
Rot. Bonds4

About 1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone

1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone (PubChem CID 160839013) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone
PubChem CID160839013
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone
SMILESCC(=O)c1c(C)oc2ccc(CS(=O)(=O)c3ccccc3C)cc12
InChIInChI=1S/C19H18O4S/c1-12-6-4-5-7-18(12)24(21,22)11-15-8-9-17-16(10-15)19(13(2)20)14(3)23-17/h4-10H,11H2,1-3H3
InChIKeyFICAHYHKJRTXRM-UHFFFAOYSA-N
XLogP4.23
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone
CID 160839014
methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate
CID 157318510
benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate
CID 157121027
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)benzenesulfonamide;ethane
CID 159173553
1-[5-(benzenesulfonylmethyl)-7-bromo-2-methyl-1-benzofuran-3-yl]ethanone;1-[7-chloro-5-[(2,4-dimethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone;1-[7-chloro-5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone;1-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone;ethyl 5-[[4-(hydroxymethyl)phenyl]sulfonylmethyl]-2-methyl-1-benzofuran-3-carboxylate;1-[5-[[4-(hydroxymethyl)phenyl]sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone;methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate;1-[2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone
CID 158133616
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,5-dimethylbenzenesulfonamide
CID 1110209
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
CID 11842190
2-methyl-5-[(2-methylphenyl)sulfonylamino]-N-phenyl-1-benzofuran-3-carboxamide
CID 25037862
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide
CID 992513
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide
CID 1304958
[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 20859632
2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 115461297

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone (CID 160839013) is 1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone is CC(=O)c1c(C)oc2ccc(CS(=O)(=O)c3ccccc3C)cc12.
What is the InChIKey of 1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone?
The InChIKey is FICAHYHKJRTXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-12-6-4-5-7-18(12)24(21,22)11-15-8-9-17-16(10-15)19(13(2)20)14(3)23-17/h4-10H,11H2,1-3H3.
What are the key properties of 1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone?
1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone has a molecular weight of 342.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone is sourced from PubChem (CID 160839013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).