methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate

C15H22N2O5S — CID 113145586

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

About methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate

methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate (PubChem CID 113145586) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
PubChem CID113145586
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CCC(=O)NC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C15H22N2O5S/c1-11(2)16-14(18)8-9-17(23(4,20)21)13-7-5-6-12(10-13)15(19)22-3/h5-7,10-11H,8-9H2,1-4H3,(H,16,18)
InChIKeyURTWUKNSIOMVJG-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145627
methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate
CID 113145588
methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113145595
methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145668
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113144169
methyl 3-[methylsulfonyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
CID 113155932
methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155927
methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155935
methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate
CID 113071198
3-(2,3-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113142556
3-(2,4-dimethoxy-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113145127

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
The IUPAC name of methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate (CID 113145586) is methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate.
What is the SMILES notation for methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
The canonical SMILES for methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate is COC(=O)c1cccc(N(CCC(=O)NC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
The InChIKey is URTWUKNSIOMVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-11(2)16-14(18)8-9-17(23(4,20)21)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-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate has a molecular weight of 342.42 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate is sourced from PubChem (CID 113145586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).