1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride

C8H13ClN2O4S2 — CID 106728488

IUPAC1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride
SMILESCC(C)S(=O)(=O)CCn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C8H13ClN2O4S2/c1-7(2)16(12,13)4-3-11-6-8(5-10-11)17(9,14)15/h5-7H,3-4H2,1-2H3
InChIKeyDEWVFUIKHZLXFD-UHFFFAOYSA-N
MW300.79 g/mol
LogP0.63
Rot. Bonds5

About 1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride

1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride (PubChem CID 106728488) has the molecular formula C8H13ClN2O4S2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride
PubChem CID106728488
Molecular FormulaC8H13ClN2O4S2
Molecular Weight300.79 g/mol
Exact Mass300.00
IUPAC Name1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride
SMILESCC(C)S(=O)(=O)CCn1cc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C8H13ClN2O4S2/c1-7(2)16(12,13)4-3-11-6-8(5-10-11)17(9,14)15/h5-7H,3-4H2,1-2H3
InChIKeyDEWVFUIKHZLXFD-UHFFFAOYSA-N
XLogP0.63
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-chloropropyl)-1-(2-propan-2-ylsulfonylethyl)pyrazole
CID 106730682
[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]methanamine
CID 106729373
1-octylpyrazole-4-sulfonyl chloride
CID 60912236
1-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]propan-1-ol
CID 106730648
1-(3-fluoropropyl)pyrazole-4-sulfonyl chloride
CID 81113658
1-(3-methylbut-3-enyl)pyrazole-4-sulfonyl chloride
CID 114476375
1-but-3-ynylpyrazole-4-sulfonyl chloride
CID 82911980
1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride
CID 104648863
1-[(2R)-2-propan-2-yloxypropyl]pyrazole-4-sulfonyl chloride
CID 98468868
1-(3-ethoxypropyl)pyrazole-4-sulfonyl chloride
CID 65180837
1-but-2-ynylpyrazole-4-sulfonyl chloride
CID 82911175
1-[4-(methylamino)-4-oxobutyl]pyrazole-4-sulfonyl chloride
CID 82912626

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride (CID 106728488) is 1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride is CC(C)S(=O)(=O)CCn1cc(S(=O)(=O)Cl)cn1.
What is the InChIKey of 1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is DEWVFUIKHZLXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O4S2/c1-7(2)16(12,13)4-3-11-6-8(5-10-11)17(9,14)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride?
1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 300.79 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 106728488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).