3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride

C8H19Cl3N2O2S — CID 22007517

IUPAC3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride
SMILESCN1CCN(CCCS(=O)(=O)Cl)CC1.Cl.Cl
InChIInChI=1S/C8H17ClN2O2S.2ClH/c1-10-4-6-11(7-5-10)3-2-8-14(9,12)13;;/h2-8H2,1H3;2*1H
InChIKeyXDJQIYOZMKTALR-UHFFFAOYSA-N
MW313.68 g/mol
LogP1.04
Rot. Bonds4

About 3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride

3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride (PubChem CID 22007517) has the molecular formula C8H19Cl3N2O2S and a molecular weight of 313.68 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride
PubChem CID22007517
Molecular FormulaC8H19Cl3N2O2S
Molecular Weight313.68 g/mol
Exact Mass312.02
IUPAC Name3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride
SMILESCN1CCN(CCCS(=O)(=O)Cl)CC1.Cl.Cl
InChIInChI=1S/C8H17ClN2O2S.2ClH/c1-10-4-6-11(7-5-10)3-2-8-14(9,12)13;;/h2-8H2,1H3;2*1H
InChIKeyXDJQIYOZMKTALR-UHFFFAOYSA-N
XLogP1.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.68
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride (CID 22007517) is 3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride is CN1CCN(CCCS(=O)(=O)Cl)CC1.Cl.Cl.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride?
The InChIKey is XDJQIYOZMKTALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClN2O2S.2ClH/c1-10-4-6-11(7-5-10)3-2-8-14(9,12)13;;/h2-8H2,1H3;2*1H.
What are the key properties of 3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride?
3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride has a molecular weight of 313.68 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propane-1-sulfonyl chloride;dihydrochloride is sourced from PubChem (CID 22007517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).