1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride

C12H20ClN3O3S — CID 82911061

IUPAC1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride
SMILESCCCNC(=O)C(C)n1cc(S(=O)(=O)Cl)nc1CCC
InChIInChI=1S/C12H20ClN3O3S/c1-4-6-10-15-11(20(13,18)19)8-16(10)9(3)12(17)14-7-5-2/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyNDXZYSHQDJRONC-UHFFFAOYSA-N
MW321.83 g/mol
LogP1.85
Rot. Bonds7

About 1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride

1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride (PubChem CID 82911061) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is 1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride
PubChem CID82911061
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Name1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride
SMILESCCCNC(=O)C(C)n1cc(S(=O)(=O)Cl)nc1CCC
InChIInChI=1S/C12H20ClN3O3S/c1-4-6-10-15-11(20(13,18)19)8-16(10)9(3)12(17)14-7-5-2/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyNDXZYSHQDJRONC-UHFFFAOYSA-N
XLogP1.85
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride (CID 82911061) is 1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride is CCCNC(=O)C(C)n1cc(S(=O)(=O)Cl)nc1CCC.
What is the InChIKey of 1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride?
The InChIKey is NDXZYSHQDJRONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3S/c1-4-6-10-15-11(20(13,18)19)8-16(10)9(3)12(17)14-7-5-2/h8-9H,4-7H2,1-3H3,(H,14,17).
What are the key properties of 1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride?
1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride has a molecular weight of 321.83 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 82911061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).