methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate

C18H19NO5S — CID 110294957

IUPACmethyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H19NO5S/c1-13-6-8-16(9-7-13)25(22,23)11-10-17(20)19-15-5-3-4-14(12-15)18(21)24-2/h3-9,12H,10-11H2,1-2H3,(H,19,20)
InChIKeyZIBJTDRBPJQKSS-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.58
Rot. Bonds6

About methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate

methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate (PubChem CID 110294957) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
PubChem CID110294957
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Namemethyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H19NO5S/c1-13-6-8-16(9-7-13)25(22,23)11-10-17(20)19-15-5-3-4-14(12-15)18(21)24-2/h3-9,12H,10-11H2,1-2H3,(H,19,20)
InChIKeyZIBJTDRBPJQKSS-UHFFFAOYSA-N
XLogP2.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide
CID 9225118
N-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 3421684
N-(3-acetylphenyl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 4112435
[2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168714
N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfonylpropanamide
CID 7254317
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
N-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 9216116
methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate
CID 138467835
1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea
CID 9158195
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[3-(2,5-dimethylphenoxy)propanoylamino]benzoate
CID 26240710
methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 112999907

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate?
The IUPAC name of methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate (CID 110294957) is methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate?
The InChIKey is ZIBJTDRBPJQKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-13-6-8-16(9-7-13)25(22,23)11-10-17(20)19-15-5-3-4-14(12-15)18(21)24-2/h3-9,12H,10-11H2,1-2H3,(H,19,20).
What are the key properties of methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate?
methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate has a molecular weight of 361.42 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate is sourced from PubChem (CID 110294957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).