methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate

C15H20N2O5S — CID 113145588

IUPACmethyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate
SMILESC=CCNC(=O)CCN(c1cccc(C(=O)OC)c1)S(C)(=O)=O
InChIInChI=1S/C15H20N2O5S/c1-4-9-16-14(18)8-10-17(23(3,20)21)13-7-5-6-12(11-13)15(19)22-2/h4-7,11H,1,8-10H2,2-3H3,(H,16,18)
InChIKeyJJUMCJIEADDAJZ-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.93
Rot. Bonds8

About methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate

methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate (PubChem CID 113145588) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate
PubChem CID113145588
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Namemethyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate
SMILESC=CCNC(=O)CCN(c1cccc(C(=O)OC)c1)S(C)(=O)=O
InChIInChI=1S/C15H20N2O5S/c1-4-9-16-14(18)8-10-17(23(3,20)21)13-7-5-6-12(11-13)15(19)22-2/h4-7,11H,1,8-10H2,2-3H3,(H,16,18)
InChIKeyJJUMCJIEADDAJZ-UHFFFAOYSA-N
XLogP0.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 113144562
methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145586
methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113145595
3-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-prop-2-enylpropanamide
CID 113145047
3-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 113144928
methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155927
3-(3-acetyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)propanamide
CID 113145358
N-[2-(3-acetyl-N-methylsulfonylanilino)ethyl]pentanamide
CID 113070961
3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 113145325
methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate
CID 113071198
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
methyl 3-[methylsulfonyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
CID 113155932

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate?
The IUPAC name of methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate (CID 113145588) is methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate.
What is the SMILES notation for methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate?
The canonical SMILES for methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate is C=CCNC(=O)CCN(c1cccc(C(=O)OC)c1)S(C)(=O)=O.
What is the InChIKey of methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate?
The InChIKey is JJUMCJIEADDAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-4-9-16-14(18)8-10-17(23(3,20)21)13-7-5-6-12(11-13)15(19)22-2/h4-7,11H,1,8-10H2,2-3H3,(H,16,18).
What are the key properties of methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate?
methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate has a molecular weight of 340.40 g/mol, XLogP of 0.93, 8 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-(prop-2-enylamino)propyl]amino]benzoate is sourced from PubChem (CID 113145588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).