propyl 2-(prop-2-enoylamino)butane-2-sulfonate

C10H19NO4S — CID 175545788

IUPACpropyl 2-(prop-2-enoylamino)butane-2-sulfonate
SMILESC=CC(=O)NC(C)(CC)S(=O)(=O)OCCC
InChIInChI=1S/C10H19NO4S/c1-5-8-15-16(13,14)10(4,7-3)11-9(12)6-2/h6H,2,5,7-8H2,1,3-4H3,(H,11,12)
InChIKeyWDZRYYZGDDZEST-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.17
Rot. Bonds7

About propyl 2-(prop-2-enoylamino)butane-2-sulfonate

propyl 2-(prop-2-enoylamino)butane-2-sulfonate (PubChem CID 175545788) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is propyl 2-(prop-2-enoylamino)butane-2-sulfonate.

Molecular Properties

Compound Namepropyl 2-(prop-2-enoylamino)butane-2-sulfonate
PubChem CID175545788
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namepropyl 2-(prop-2-enoylamino)butane-2-sulfonate
SMILESC=CC(=O)NC(C)(CC)S(=O)(=O)OCCC
InChIInChI=1S/C10H19NO4S/c1-5-8-15-16(13,14)10(4,7-3)11-9(12)6-2/h6H,2,5,7-8H2,1,3-4H3,(H,11,12)
InChIKeyWDZRYYZGDDZEST-UHFFFAOYSA-N
XLogP1.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

propyl 2-(prop-2-enoylamino)pentane-2-sulfonate
CID 175545774
azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
ethyl 2-(prop-2-enoylamino)hexadecane-2-sulfonate
CID 174751414
sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride
CID 175299957
2-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 88727238
2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174519235
2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate
CID 151282656
propyl N-[3-(prop-2-enoylamino)propyl]sulfamate
CID 175159228
N-(2-hydroxybutan-2-yl)prop-2-enamide
CID 118588252
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate
CID 175477829
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360

Frequently Asked Questions

What is the IUPAC name of propyl 2-(prop-2-enoylamino)butane-2-sulfonate?
The IUPAC name of propyl 2-(prop-2-enoylamino)butane-2-sulfonate (CID 175545788) is propyl 2-(prop-2-enoylamino)butane-2-sulfonate.
What is the SMILES notation for propyl 2-(prop-2-enoylamino)butane-2-sulfonate?
The canonical SMILES for propyl 2-(prop-2-enoylamino)butane-2-sulfonate is C=CC(=O)NC(C)(CC)S(=O)(=O)OCCC.
What is the InChIKey of propyl 2-(prop-2-enoylamino)butane-2-sulfonate?
The InChIKey is WDZRYYZGDDZEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-5-8-15-16(13,14)10(4,7-3)11-9(12)6-2/h6H,2,5,7-8H2,1,3-4H3,(H,11,12).
What are the key properties of propyl 2-(prop-2-enoylamino)butane-2-sulfonate?
propyl 2-(prop-2-enoylamino)butane-2-sulfonate has a molecular weight of 249.33 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(prop-2-enoylamino)butane-2-sulfonate is sourced from PubChem (CID 175545788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).