3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid

C7H11NO4S — CID 173290774

IUPAC3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid
SMILESC=C(C)C(=O)NCC=CS(=O)(=O)O
InChIInChI=1S/C7H11NO4S/c1-6(2)7(9)8-4-3-5-13(10,11)12/h3,5H,1,4H2,2H3,(H,8,9)(H,10,11,12)
InChIKeyBEELPVFJUKNIPO-UHFFFAOYSA-N
MW205.23 g/mol
LogP0.08
Rot. Bonds4

About 3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid

3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid (PubChem CID 173290774) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid
PubChem CID173290774
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid
SMILESC=C(C)C(=O)NCC=CS(=O)(=O)O
InChIInChI=1S/C7H11NO4S/c1-6(2)7(9)8-4-3-5-13(10,11)12/h3,5H,1,4H2,2H3,(H,8,9)(H,10,11,12)
InChIKeyBEELPVFJUKNIPO-UHFFFAOYSA-N
XLogP0.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.08
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'}

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Related Compounds

2-methyl-N-prop-2-enylprop-2-enamide;hydrochloride
CID 173399852
N-[3-[bis(prop-2-enyl)amino]prop-2-enyl]-2-methylprop-2-enamide
CID 173174542
1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid
CID 54533259
hydrogen sulfate;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 118388929
N-[2-[di(propan-2-yl)amino]ethyl]-2-methylprop-2-enamide
CID 87732978
bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate
CID 175311291
N-(2-amino-2-methylsulfonylethyl)-2-methylprop-2-enamide
CID 174440551
N-icosyl-2-methylprop-2-enamide
CID 22336363
3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid
CID 87500396
2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
2-methyl-N-propylprop-2-enamide;hydrochloride
CID 87485783
N-[2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl]-2-methylprop-2-enamide
CID 139973185

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid?
The IUPAC name of 3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid (CID 173290774) is 3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid.
What is the SMILES notation for 3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid?
The canonical SMILES for 3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid is C=C(C)C(=O)NCC=CS(=O)(=O)O.
What is the InChIKey of 3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid?
The InChIKey is BEELPVFJUKNIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c1-6(2)7(9)8-4-3-5-13(10,11)12/h3,5H,1,4H2,2H3,(H,8,9)(H,10,11,12).
What are the key properties of 3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid?
3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid has a molecular weight of 205.23 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid is sourced from PubChem (CID 173290774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).