methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate

C15H22N2O5S — CID 113136192

IUPACmethyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCN(C(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C15H22N2O5S/c1-11(2)17(23(4,20)21)9-8-14(18)16-13-7-5-6-12(10-13)15(19)22-3/h5-7,10-11H,8-9H2,1-4H3,(H,16,18)
InChIKeyVIBZKVKTOYCQOC-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.47
Rot. Bonds7

About methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate

methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate (PubChem CID 113136192) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate
PubChem CID113136192
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCN(C(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C15H22N2O5S/c1-11(2)17(23(4,20)21)9-8-14(18)16-13-7-5-6-12(10-13)15(19)22-3/h5-7,10-11H,8-9H2,1-4H3,(H,16,18)
InChIKeyVIBZKVKTOYCQOC-UHFFFAOYSA-N
XLogP1.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[methylsulfonyl(propan-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 113136185
methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
CID 113147599
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
N-(3-acetylphenyl)-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147787
methyl 3-(2-methylsulfonylpropanoylamino)benzoate
CID 113223100
methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113149369
methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate
CID 82012045
methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53286925
methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53288631
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53287672
N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide
CID 113136167

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate (CID 113136192) is methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCN(C(C)C)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate?
The InChIKey is VIBZKVKTOYCQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-11(2)17(23(4,20)21)9-8-14(18)16-13-7-5-6-12(10-13)15(19)22-3/h5-7,10-11H,8-9H2,1-4H3,(H,16,18).
What are the key properties of methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate?
methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate has a molecular weight of 342.42 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate is sourced from PubChem (CID 113136192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).