methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate

C19H21NO4S — CID 31543376

IUPACmethyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NO4S/c1-14-3-9-17(10-4-14)24-11-12-25-13-18(21)20-16-7-5-15(6-8-16)19(22)23-2/h3-10H,11-13H2,1-2H3,(H,20,21)
InChIKeyWHAOXEISFLQPOT-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.53
Rot. Bonds8

About methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate (PubChem CID 31543376) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate
PubChem CID31543376
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NO4S/c1-14-3-9-17(10-4-14)24-11-12-25-13-18(21)20-16-7-5-15(6-8-16)19(22)23-2/h3-10H,11-13H2,1-2H3,(H,20,21)
InChIKeyWHAOXEISFLQPOT-UHFFFAOYSA-N
XLogP3.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methylphenoxy)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731594
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731597
methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate
CID 43423614
methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate
CID 60627947
4-[[2-[2-(4-chlorophenoxy)ethylsulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 31543343
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 31089360
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(3-methylphenyl)acetamide
CID 40545696
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-(4-nitrophenyl)acetamide
CID 49313212
N-methyl-4-[[2-[2-(3-methylphenoxy)ethylsulfanyl]acetyl]amino]benzamide
CID 55535269
methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate
CID 54816861
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732145

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate (CID 31543376) is methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSCCOc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate?
The InChIKey is WHAOXEISFLQPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-3-9-17(10-4-14)24-11-12-25-13-18(21)20-16-7-5-15(6-8-16)19(22)23-2/h3-10H,11-13H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate has a molecular weight of 359.45 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 31543376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).