2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride

C12H18ClN3O4S — CID 82911196

IUPAC2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride
SMILESCCc1nc(S(=O)(=O)Cl)cn1CC(=O)NC1CCOCC1
InChIInChI=1S/C12H18ClN3O4S/c1-2-10-15-12(21(13,18)19)8-16(10)7-11(17)14-9-3-5-20-6-4-9/h8-9H,2-7H2,1H3,(H,14,17)
InChIKeyPRLBRFPUPUFXPZ-UHFFFAOYSA-N
MW335.81 g/mol
LogP0.67
Rot. Bonds5

About 2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride

2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride (PubChem CID 82911196) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride
PubChem CID82911196
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride
SMILESCCc1nc(S(=O)(=O)Cl)cn1CC(=O)NC1CCOCC1
InChIInChI=1S/C12H18ClN3O4S/c1-2-10-15-12(21(13,18)19)8-16(10)7-11(17)14-9-3-5-20-6-4-9/h8-9H,2-7H2,1H3,(H,14,17)
InChIKeyPRLBRFPUPUFXPZ-UHFFFAOYSA-N
XLogP0.67
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-ethylimidazole-4-sulfonyl chloride
CID 82911264
1-[1-(cyclopropylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride
CID 82913602
1-[3-(cyclopropylamino)-3-oxopropyl]-2-methylimidazole-4-sulfonyl chloride
CID 82911022
1-[1-(cyclopentylamino)-1-oxopropan-2-yl]-2-ethylimidazole-4-sulfonyl chloride
CID 82911787
2-(2-ethylbenzimidazol-1-yl)-N-(oxan-4-yl)acetamide
CID 115588669
1-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-propylimidazole-4-sulfonyl chloride
CID 82913196
1-(2-morpholin-4-ylethyl)-2-propylimidazole-4-sulfonyl chloride
CID 82913869
2-(3-chloro-2-oxopyrazin-1-yl)-N-(oxan-4-yl)acetamide
CID 114561538
ethyl 3-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrole-2-carboxylate
CID 105421747
1-[2-(ethylamino)-2-oxoethyl]-2-methylimidazole-4-sulfonyl chloride
CID 82911637
2-(4-aminopyrazol-1-yl)-N-(oxan-4-yl)acetamide
CID 43609571
2-(5-methylindol-1-yl)-N-(oxan-4-yl)acetamide
CID 116622948

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride?
The IUPAC name of 2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride (CID 82911196) is 2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride.
What is the SMILES notation for 2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride?
The canonical SMILES for 2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride is CCc1nc(S(=O)(=O)Cl)cn1CC(=O)NC1CCOCC1.
What is the InChIKey of 2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride?
The InChIKey is PRLBRFPUPUFXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O4S/c1-2-10-15-12(21(13,18)19)8-16(10)7-11(17)14-9-3-5-20-6-4-9/h8-9H,2-7H2,1H3,(H,14,17).
What are the key properties of 2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride?
2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride has a molecular weight of 335.81 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]imidazole-4-sulfonyl chloride is sourced from PubChem (CID 82911196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).