1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride

C13H22ClN3O3S — CID 82911400

IUPAC1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
SMILESCCN1CCOC(Cn2cc(S(=O)(=O)Cl)nc2C(C)C)C1
InChIInChI=1S/C13H22ClN3O3S/c1-4-16-5-6-20-11(7-16)8-17-9-12(21(14,18)19)15-13(17)10(2)3/h9-11H,4-8H2,1-3H3
InChIKeyMRXZVZXPAAGJIL-UHFFFAOYSA-N
MW335.86 g/mol
LogP1.65
Rot. Bonds5

About 1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride

1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride (PubChem CID 82911400) has the molecular formula C13H22ClN3O3S and a molecular weight of 335.86 g/mol. Its IUPAC name is 1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
PubChem CID82911400
Molecular FormulaC13H22ClN3O3S
Molecular Weight335.86 g/mol
Exact Mass335.11
IUPAC Name1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
SMILESCCN1CCOC(Cn2cc(S(=O)(=O)Cl)nc2C(C)C)C1
InChIInChI=1S/C13H22ClN3O3S/c1-4-16-5-6-20-11(7-16)8-17-9-12(21(14,18)19)15-13(17)10(2)3/h9-11H,4-8H2,1-3H3
InChIKeyMRXZVZXPAAGJIL-UHFFFAOYSA-N
XLogP1.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride (CID 82911400) is 1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride is CCN1CCOC(Cn2cc(S(=O)(=O)Cl)nc2C(C)C)C1.
What is the InChIKey of 1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The InChIKey is MRXZVZXPAAGJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O3S/c1-4-16-5-6-20-11(7-16)8-17-9-12(21(14,18)19)15-13(17)10(2)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride has a molecular weight of 335.86 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylmorpholin-2-yl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 82911400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).