1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine

C14H23ClN2O2S2 — CID 102750626

IUPAC1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine
SMILESCc1csc(CCl)c1S(=O)(=O)N1CCN(CC(C)C)CC1
InChIInChI=1S/C14H23ClN2O2S2/c1-11(2)9-16-4-6-17(7-5-16)21(18,19)14-12(3)10-20-13(14)8-15/h10-11H,4-9H2,1-3H3
InChIKeyZUCUJFKNYZRFOI-UHFFFAOYSA-N
MW350.94 g/mol
LogP2.76
Rot. Bonds5

About 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine

1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine (PubChem CID 102750626) has the molecular formula C14H23ClN2O2S2 and a molecular weight of 350.94 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine
PubChem CID102750626
Molecular FormulaC14H23ClN2O2S2
Molecular Weight350.94 g/mol
Exact Mass350.09
IUPAC Name1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine
SMILESCc1csc(CCl)c1S(=O)(=O)N1CCN(CC(C)C)CC1
InChIInChI=1S/C14H23ClN2O2S2/c1-11(2)9-16-4-6-17(7-5-16)21(18,19)14-12(3)10-20-13(14)8-15/h10-11H,4-9H2,1-3H3
InChIKeyZUCUJFKNYZRFOI-UHFFFAOYSA-N
XLogP2.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 102750419
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane
CID 102750707
[4-methyl-3-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methanol
CID 102749710
[3-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-4-methylthiophen-2-yl]methanol
CID 102749830
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 60681390
N-[(4-methyl-3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]cyclopropanamine
CID 102750831
1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine
CID 63664929
2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide
CID 102750658
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072902
N-[[4-methyl-3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylthiophen-2-yl]methyl]ethanamine
CID 102754750
2-(chloromethyl)-N-cyclopropyl-N,4-dimethylthiophene-3-sulfonamide
CID 102750385

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine?
The IUPAC name of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine (CID 102750626) is 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine?
The canonical SMILES for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine is Cc1csc(CCl)c1S(=O)(=O)N1CCN(CC(C)C)CC1.
What is the InChIKey of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine?
The InChIKey is ZUCUJFKNYZRFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S2/c1-11(2)9-16-4-6-17(7-5-16)21(18,19)14-12(3)10-20-13(14)8-15/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine?
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine has a molecular weight of 350.94 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine is sourced from PubChem (CID 102750626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).