methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate

C12H13NO5S — CID 167845449

IUPACmethyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(S(C)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C12H13NO5S/c1-4-11(14)13-10-6-5-8(19(3,16)17)7-9(10)12(15)18-2/h4-7H,1H2,2-3H3,(H,13,14)
InChIKeyWXGGPALHDRYVEJ-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.00
Rot. Bonds4

About methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate

methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate (PubChem CID 167845449) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate
PubChem CID167845449
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(S(C)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C12H13NO5S/c1-4-11(14)13-10-6-5-8(19(3,16)17)7-9(10)12(15)18-2/h4-7H,1H2,2-3H3,(H,13,14)
InChIKeyWXGGPALHDRYVEJ-UHFFFAOYSA-N
XLogP1.00
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-methylsulfonyl-2-(prop-2-enoylamino)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

methyl 5-methyl-2-(prop-2-enoylamino)benzoate
CID 43623759
methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168609751
N-(4-methylsulfonyl-2-prop-2-enylphenyl)prop-2-enamide
CID 102287611
calcium bis(3,4-bis(prop-2-enoylamino)benzenesulfonate)
CID 88796293
methyl 2-iodo-4-methylsulfonylbenzoate
CID 66877977
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 3-methyl-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]benzoate
CID 35249899
methyl 2-(aminomethyl)-4-methylsulfonylbenzoate
CID 141002020
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
CID 152638634
N-(3-methoxy-2,4-dimethylphenyl)prop-2-enamide
CID 43696159

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate?
The IUPAC name of methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate (CID 167845449) is methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate.
What is the SMILES notation for methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate?
The canonical SMILES for methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate is C=CC(=O)Nc1ccc(S(C)(=O)=O)cc1C(=O)OC.
What is the InChIKey of methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate?
The InChIKey is WXGGPALHDRYVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-4-11(14)13-10-6-5-8(19(3,16)17)7-9(10)12(15)18-2/h4-7H,1H2,2-3H3,(H,13,14).
What are the key properties of methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate?
methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate has a molecular weight of 283.31 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate is sourced from PubChem (CID 167845449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).