methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate

C19H21NO3S — CID 18279293

IUPACmethyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCCSc2ccccc2)c1
InChIInChI=1S/C19H21NO3S/c1-14-10-11-15(19(22)23-2)13-17(14)20-18(21)9-6-12-24-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,20,21)
InChIKeyHFKWPINCUWUEKT-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.29
Rot. Bonds7

About methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate

methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate (PubChem CID 18279293) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
PubChem CID18279293
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Namemethyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCCSc2ccccc2)c1
InChIInChI=1S/C19H21NO3S/c1-14-10-11-15(19(22)23-2)13-17(14)20-18(21)9-6-12-24-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,20,21)
InChIKeyHFKWPINCUWUEKT-UHFFFAOYSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
CID 2673216
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 7402766
methyl 4-methyl-3-[3-(2-methylphenoxy)propanoylamino]benzoate
CID 8920295
methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate
CID 9378196
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate
CID 52593675
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate
CID 9088297
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate
CID 56513630

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate?
The IUPAC name of methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate (CID 18279293) is methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate?
The canonical SMILES for methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate is COC(=O)c1ccc(C)c(NC(=O)CCCSc2ccccc2)c1.
What is the InChIKey of methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate?
The InChIKey is HFKWPINCUWUEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-10-11-15(19(22)23-2)13-17(14)20-18(21)9-6-12-24-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate?
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate has a molecular weight of 343.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate is sourced from PubChem (CID 18279293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).