4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid

C11H13NO4S — CID 141126417

IUPAC4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
SMILESC=CC(=O)NCc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C11H13NO4S/c1-3-11(13)12-7-9-6-8(2)4-5-10(9)17(14,15)16/h3-6H,1,7H2,2H3,(H,12,13)(H,14,15,16)
InChIKeyBUBXTMRUAFKQRW-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.04
Rot. Bonds4

About 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid

4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid (PubChem CID 141126417) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
PubChem CID141126417
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
SMILESC=CC(=O)NCc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C11H13NO4S/c1-3-11(13)12-7-9-6-8(2)4-5-10(9)17(14,15)16/h3-6H,1,7H2,2H3,(H,12,13)(H,14,15,16)
InChIKeyBUBXTMRUAFKQRW-UHFFFAOYSA-N
XLogP1.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid 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

4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
N-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]prop-2-enamide
CID 57096689
azane;2-ethenyl-4-methylbenzenesulfonic acid
CID 173319527
2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid
CID 172692128
N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide
CID 13175475
2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine
CID 173060595
4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
CID 175345201

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid (CID 141126417) is 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid is C=CC(=O)NCc1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid?
The InChIKey is BUBXTMRUAFKQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-11(13)12-7-9-6-8(2)4-5-10(9)17(14,15)16/h3-6H,1,7H2,2H3,(H,12,13)(H,14,15,16).
What are the key properties of 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid?
4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid has a molecular weight of 255.29 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 141126417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).