[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate

C21H22N2O6S — CID 41169581

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)cc1
InChIInChI=1S/C21H22N2O6S/c1-14(21(25)15-8-10-16(28-2)11-9-15)29-20(24)12-23-18-7-5-4-6-17(18)22-19(23)13-30(3,26)27/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
InChIKeyDNRFRDUAHSETHF-AWEZNQCLSA-N
MW430.48 g/mol
LogP2.40
Rot. Bonds8

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate (PubChem CID 41169581) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate
PubChem CID41169581
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)cc1
InChIInChI=1S/C21H22N2O6S/c1-14(21(25)15-8-10-16(28-2)11-9-15)29-20(24)12-23-18-7-5-4-6-17(18)22-19(23)13-30(3,26)27/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
InChIKeyDNRFRDUAHSETHF-AWEZNQCLSA-N
XLogP2.40
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methoxyphenyl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 17426644
propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 16995330
ethyl 2-[2-[[(4-methoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17008827
2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 25341834
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-phenoxyacetate
CID 4065981
methyl 2-[2-[1-[(4-methoxybenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 17009764
propan-2-yl 2-[2-(2-aminoethyl)benzimidazol-1-yl]acetate
CID 63637880
propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17008515
propan-2-yl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate
CID 16995553
propan-2-yl 2-[2-(2-acetamidoethyl)benzimidazol-1-yl]acetate
CID 16974242
methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate
CID 55608393
1-(4-ethoxyphenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone
CID 30906896

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate (CID 41169581) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate is COc1ccc(C(=O)[C@H](C)OC(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate?
The InChIKey is DNRFRDUAHSETHF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-14(21(25)15-8-10-16(28-2)11-9-15)29-20(24)12-23-18-7-5-4-6-17(18)22-19(23)13-30(3,26)27/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate has a molecular weight of 430.48 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 41169581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).