1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone

C12H24ClN3O3S — CID 79585388

IUPAC1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
SMILESCC(CCl)CS(=O)(=O)N1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C12H24ClN3O3S/c1-11(8-13)10-20(18,19)16-6-4-15(5-7-16)12(17)9-14(2)3/h11H,4-10H2,1-3H3
InChIKeyGHBNTLPOJVVPIC-UHFFFAOYSA-N
MW325.86 g/mol
LogP-0.10
Rot. Bonds6

About 1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone

1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 79585388) has the molecular formula C12H24ClN3O3S and a molecular weight of 325.86 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
PubChem CID79585388
Molecular FormulaC12H24ClN3O3S
Molecular Weight325.86 g/mol
Exact Mass325.12
IUPAC Name1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
SMILESCC(CCl)CS(=O)(=O)N1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C12H24ClN3O3S/c1-11(8-13)10-20(18,19)16-6-4-15(5-7-16)12(17)9-14(2)3/h11H,4-10H2,1-3H3
InChIKeyGHBNTLPOJVVPIC-UHFFFAOYSA-N
XLogP-0.10
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone (CID 79585388) is 1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone is CC(CCl)CS(=O)(=O)N1CCN(C(=O)CN(C)C)CC1.
What is the InChIKey of 1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is GHBNTLPOJVVPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClN3O3S/c1-11(8-13)10-20(18,19)16-6-4-15(5-7-16)12(17)9-14(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone?
1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 325.86 g/mol, XLogP of -0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-methylpropyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 79585388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).