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

C12H20ClN3O3S — CID 82912732

IUPAC1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
SMILESCC(C)c1nc(S(=O)(=O)Cl)cn1CC(=O)N(C)C(C)C
InChIInChI=1S/C12H20ClN3O3S/c1-8(2)12-14-10(20(13,18)19)6-16(12)7-11(17)15(5)9(3)4/h6,8-9H,7H2,1-5H3
InChIKeyXTJXKBFVDBHLTR-UHFFFAOYSA-N
MW321.83 g/mol
LogP1.80
Rot. Bonds5

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

1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride (PubChem CID 82912732) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
PubChem CID82912732
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Name1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
SMILESCC(C)c1nc(S(=O)(=O)Cl)cn1CC(=O)N(C)C(C)C
InChIInChI=1S/C12H20ClN3O3S/c1-8(2)12-14-10(20(13,18)19)6-16(12)7-11(17)15(5)9(3)4/h6,8-9H,7H2,1-5H3
InChIKeyXTJXKBFVDBHLTR-UHFFFAOYSA-N
XLogP1.80
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride (CID 82912732) is 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride is CC(C)c1nc(S(=O)(=O)Cl)cn1CC(=O)N(C)C(C)C.
What is the InChIKey of 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The InChIKey is XTJXKBFVDBHLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3S/c1-8(2)12-14-10(20(13,18)19)6-16(12)7-11(17)15(5)9(3)4/h6,8-9H,7H2,1-5H3.
What are the key properties of 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride has a molecular weight of 321.83 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 82912732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).