1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride

C12H20ClN3O3S — CID 82912093

IUPAC1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride
SMILESCCCc1nc(S(=O)(=O)Cl)cn1CC(=O)NC(C)CC
InChIInChI=1S/C12H20ClN3O3S/c1-4-6-10-15-12(20(13,18)19)8-16(10)7-11(17)14-9(3)5-2/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyGKIQYAGMGCRNDT-UHFFFAOYSA-N
MW321.83 g/mol
LogP1.68
Rot. Bonds7

About 1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride

1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride (PubChem CID 82912093) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is 1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride
PubChem CID82912093
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Name1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride
SMILESCCCc1nc(S(=O)(=O)Cl)cn1CC(=O)NC(C)CC
InChIInChI=1S/C12H20ClN3O3S/c1-4-6-10-15-12(20(13,18)19)8-16(10)7-11(17)14-9(3)5-2/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyGKIQYAGMGCRNDT-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride
CID 82913196
1-[3-(methylamino)-3-oxopropyl]-2-propylimidazole-4-sulfonyl chloride
CID 82911287
1-[2-oxo-2-(pentan-3-ylamino)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
CID 82914013
1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-2-methylimidazole-4-sulfonyl chloride
CID 82912926
1-(2-morpholin-4-ylethyl)-2-propylimidazole-4-sulfonyl chloride
CID 82913869
1-[1-oxo-1-(propylamino)propan-2-yl]-2-propylimidazole-4-sulfonyl chloride
CID 82911061
1-[2-(ethylamino)-2-oxoethyl]-2-methylimidazole-4-sulfonyl chloride
CID 82911637
1-(3-ethylsulfonylpropyl)-2-propylimidazole-4-sulfonyl chloride
CID 65095924
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-ethylimidazole-4-sulfonyl chloride
CID 82911264
2-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)imidazole-4-sulfonyl chloride
CID 82913177
1-[2-(carbamoylamino)-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
CID 82913411
N-butan-2-yl-2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]acetamide
CID 62221282

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride (CID 82912093) is 1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride is CCCc1nc(S(=O)(=O)Cl)cn1CC(=O)NC(C)CC.
What is the InChIKey of 1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride?
The InChIKey is GKIQYAGMGCRNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3S/c1-4-6-10-15-12(20(13,18)19)8-16(10)7-11(17)14-9(3)5-2/h8-9H,4-7H2,1-3H3,(H,14,17).
What are the key properties of 1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride?
1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride has a molecular weight of 321.83 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butan-2-ylamino)-2-oxoethyl]-2-propylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 82912093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).