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

C19H21ClN2O4S — CID 169423098

IUPAC2-chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1
InChIInChI=1S/C19H21ClN2O4S/c1-26-16-8-6-15(7-9-16)17-4-2-3-5-18(17)27(24,25)22-12-10-21(11-13-22)19(23)14-20/h2-9H,10-14H2,1H3
InChIKeyORTQLLBPKKFQCO-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.43
Rot. Bonds5

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

2-chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 169423098) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID169423098
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name2-chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1
InChIInChI=1S/C19H21ClN2O4S/c1-26-16-8-6-15(7-9-16)17-4-2-3-5-18(17)27(24,25)22-12-10-21(11-13-22)19(23)14-20/h2-9H,10-14H2,1H3
InChIKeyORTQLLBPKKFQCO-UHFFFAOYSA-N
XLogP2.43
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.43
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-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone (CID 169423098) is 2-chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone is COc1ccc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1.
What is the InChIKey of 2-chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is ORTQLLBPKKFQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-26-16-8-6-15(7-9-16)17-4-2-3-5-18(17)27(24,25)22-12-10-21(11-13-22)19(23)14-20/h2-9H,10-14H2,1H3.
What are the key properties of 2-chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
2-chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 408.91 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[2-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 169423098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).