methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate

C20H23NO3S — CID 55870970

IUPACmethyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate
SMILESCCSCc1ccc(C(=O)NCCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H23NO3S/c1-3-25-14-16-6-8-17(9-7-16)19(22)21-13-12-15-4-10-18(11-5-15)20(23)24-2/h4-11H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyDBHYIBMLAPWYLA-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.70
Rot. Bonds8

About methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate

methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate (PubChem CID 55870970) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate
PubChem CID55870970
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Namemethyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate
SMILESCCSCc1ccc(C(=O)NCCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H23NO3S/c1-3-25-14-16-6-8-17(9-7-16)19(22)21-13-12-15-4-10-18(11-5-15)20(23)24-2/h4-11H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyDBHYIBMLAPWYLA-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate
CID 68756324
4-ethyl-N-(2-phenylethyl)benzamide
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CID 27646995
4-N-[2-(4-methoxyphenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042916
methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 78786747
4-(ethylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 55875017
4-ethyl-N-(2-pyridin-4-ylethyl)benzamide
CID 70990816
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
4-(ethylsulfanylmethyl)-N-[3-(1-phenylethoxy)propyl]benzamide
CID 55898740
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate (CID 55870970) is methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate is CCSCc1ccc(C(=O)NCCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate?
The InChIKey is DBHYIBMLAPWYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-3-25-14-16-6-8-17(9-7-16)19(22)21-13-12-15-4-10-18(11-5-15)20(23)24-2/h4-11H,3,12-14H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate?
methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate has a molecular weight of 357.48 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate is sourced from PubChem (CID 55870970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).