2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C13H16ClFN2O3S — CID 28705564

IUPAC2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)ccc1F
InChIInChI=1S/C13H16ClFN2O3S/c1-10-8-11(2-3-12(10)15)21(19,20)17-6-4-16(5-7-17)13(18)9-14/h2-3,8H,4-7,9H2,1H3
InChIKeyBPAOAVXDHSKWAJ-UHFFFAOYSA-N
MW334.80 g/mol
LogP1.21
Rot. Bonds3

About 2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 28705564) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID28705564
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)ccc1F
InChIInChI=1S/C13H16ClFN2O3S/c1-10-8-11(2-3-12(10)15)21(19,20)17-6-4-16(5-7-17)13(18)9-14/h2-3,8H,4-7,9H2,1H3
InChIKeyBPAOAVXDHSKWAJ-UHFFFAOYSA-N
XLogP1.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818499
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
4-(4-fluoro-3-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811977
3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 167934091
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
1-(4-chlorophenyl)-4-(4-fluoro-3-methylphenyl)sulfonylpiperazine
CID 113076680
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110646192

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 28705564) is 2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1cc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)ccc1F.
What is the InChIKey of 2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is BPAOAVXDHSKWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-10-8-11(2-3-12(10)15)21(19,20)17-6-4-16(5-7-17)13(18)9-14/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 334.80 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 28705564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).