[4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate

C13H17NO4S — CID 174544959

IUPAC[4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate
SMILESC=CCNc1cc(OS(C)(=O)=O)ccc1C(=O)CC
InChIInChI=1S/C13H17NO4S/c1-4-8-14-12-9-10(18-19(3,16)17)6-7-11(12)13(15)5-2/h4,6-7,9,14H,1,5,8H2,2-3H3
InChIKeyPICIKASQRTYWJK-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.22
Rot. Bonds7

About [4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate

[4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate (PubChem CID 174544959) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is [4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate
PubChem CID174544959
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name[4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate
SMILESC=CCNc1cc(OS(C)(=O)=O)ccc1C(=O)CC
InChIInChI=1S/C13H17NO4S/c1-4-8-14-12-9-10(18-19(3,16)17)6-7-11(12)13(15)5-2/h4,6-7,9,14H,1,5,8H2,2-3H3
InChIKeyPICIKASQRTYWJK-UHFFFAOYSA-N
XLogP2.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate?
The IUPAC name of [4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate (CID 174544959) is [4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate.
What is the SMILES notation for [4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate?
The canonical SMILES for [4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate is C=CCNc1cc(OS(C)(=O)=O)ccc1C(=O)CC.
What is the InChIKey of [4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate?
The InChIKey is PICIKASQRTYWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-4-8-14-12-9-10(18-19(3,16)17)6-7-11(12)13(15)5-2/h4,6-7,9,14H,1,5,8H2,2-3H3.
What are the key properties of [4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate?
[4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate has a molecular weight of 283.35 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propanoyl-3-(prop-2-enylamino)phenyl] methanesulfonate is sourced from PubChem (CID 174544959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).