2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone

C13H17ClN2O4S — CID 2051940

IUPAC2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1
InChIInChI=1S/C13H17ClN2O4S/c1-20-11-2-4-12(5-3-11)21(18,19)16-8-6-15(7-9-16)13(17)10-14/h2-5H,6-10H2,1H3
InChIKeyKADYJZKMMKSOLG-UHFFFAOYSA-N
MW332.81 g/mol
LogP0.77
Rot. Bonds4

About 2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone

2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2051940) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2051940
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1
InChIInChI=1S/C13H17ClN2O4S/c1-20-11-2-4-12(5-3-11)21(18,19)16-8-6-15(7-9-16)13(17)10-14/h2-5H,6-10H2,1H3
InChIKeyKADYJZKMMKSOLG-UHFFFAOYSA-N
XLogP0.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 50.77
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 2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone (CID 2051940) is 2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1.
What is the InChIKey of 2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is KADYJZKMMKSOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-20-11-2-4-12(5-3-11)21(18,19)16-8-6-15(7-9-16)13(17)10-14/h2-5H,6-10H2,1H3.
What are the key properties of 2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 332.81 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2051940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).