1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride

C13H20ClN3O3S — CID 82911804

IUPAC1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
SMILESCCN(C(=O)Cn1cc(S(=O)(=O)Cl)nc1C(C)C)C1CC1
InChIInChI=1S/C13H20ClN3O3S/c1-4-17(10-5-6-10)12(18)8-16-7-11(21(14,19)20)15-13(16)9(2)3/h7,9-10H,4-6,8H2,1-3H3
InChIKeyQCFJTYSZBBPXLX-UHFFFAOYSA-N
MW333.84 g/mol
LogP1.94
Rot. Bonds6

About 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride

1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride (PubChem CID 82911804) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
PubChem CID82911804
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
SMILESCCN(C(=O)Cn1cc(S(=O)(=O)Cl)nc1C(C)C)C1CC1
InChIInChI=1S/C13H20ClN3O3S/c1-4-17(10-5-6-10)12(18)8-16-7-11(21(14,19)20)15-13(16)9(2)3/h7,9-10H,4-6,8H2,1-3H3
InChIKeyQCFJTYSZBBPXLX-UHFFFAOYSA-N
XLogP1.94
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride (CID 82911804) is 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride is CCN(C(=O)Cn1cc(S(=O)(=O)Cl)nc1C(C)C)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The InChIKey is QCFJTYSZBBPXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c1-4-17(10-5-6-10)12(18)8-16-7-11(21(14,19)20)15-13(16)9(2)3/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 82911804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).