1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone

C15H18N2O4S — CID 122159287

IUPAC1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CS(=O)(=O)c1nccn1C
InChIInChI=1S/C15H18N2O4S/c1-4-21-14-6-5-12(11(2)18)9-13(14)10-22(19,20)15-16-7-8-17(15)3/h5-9H,4,10H2,1-3H3
InChIKeyAVPGXBRXXMZUKX-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.00
Rot. Bonds6

About 1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone

1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone (PubChem CID 122159287) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone
PubChem CID122159287
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CS(=O)(=O)c1nccn1C
InChIInChI=1S/C15H18N2O4S/c1-4-21-14-6-5-12(11(2)18)9-13(14)10-22(19,20)15-16-7-8-17(15)3/h5-9H,4,10H2,1-3H3
InChIKeyAVPGXBRXXMZUKX-UHFFFAOYSA-N
XLogP2.00
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668
1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone
CID 64642742
1-[4-ethoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethanone
CID 60724560
1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone
CID 103705371
1-[4-ethoxy-3-[(2-ethylimidazol-1-yl)methyl]phenyl]ethanone
CID 61404928
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
1-[3-[[2-aminoethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 62687564
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
1-[4-ethoxy-3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanone
CID 60683609
ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate
CID 60730472

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone (CID 122159287) is 1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone is CCOc1ccc(C(C)=O)cc1CS(=O)(=O)c1nccn1C.
What is the InChIKey of 1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone?
The InChIKey is AVPGXBRXXMZUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-4-21-14-6-5-12(11(2)18)9-13(14)10-22(19,20)15-16-7-8-17(15)3/h5-9H,4,10H2,1-3H3.
What are the key properties of 1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone?
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone has a molecular weight of 322.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone is sourced from PubChem (CID 122159287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).