1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride

C11H14ClN3O3S — CID 82913196

IUPAC1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride
SMILESC#CCNC(=O)Cn1cc(S(=O)(=O)Cl)nc1CCC
InChIInChI=1S/C11H14ClN3O3S/c1-3-5-9-14-11(19(12,17)18)8-15(9)7-10(16)13-6-4-2/h2,8H,3,5-7H2,1H3,(H,13,16)
InChIKeyZRGIRPFHSNQMFS-UHFFFAOYSA-N
MW303.77 g/mol
LogP0.51
Rot. Bonds6

About 1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride

1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride (PubChem CID 82913196) has the molecular formula C11H14ClN3O3S and a molecular weight of 303.77 g/mol. Its IUPAC name is 1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride
PubChem CID82913196
Molecular FormulaC11H14ClN3O3S
Molecular Weight303.77 g/mol
Exact Mass303.04
IUPAC Name1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride
SMILESC#CCNC(=O)Cn1cc(S(=O)(=O)Cl)nc1CCC
InChIInChI=1S/C11H14ClN3O3S/c1-3-5-9-14-11(19(12,17)18)8-15(9)7-10(16)13-6-4-2/h2,8H,3,5-7H2,1H3,(H,13,16)
InChIKeyZRGIRPFHSNQMFS-UHFFFAOYSA-N
XLogP0.51
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride (CID 82913196) is 1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride is C#CCNC(=O)Cn1cc(S(=O)(=O)Cl)nc1CCC.
What is the InChIKey of 1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride?
The InChIKey is ZRGIRPFHSNQMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3S/c1-3-5-9-14-11(19(12,17)18)8-15(9)7-10(16)13-6-4-2/h2,8H,3,5-7H2,1H3,(H,13,16).
What are the key properties of 1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride?
1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride has a molecular weight of 303.77 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 82913196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).