1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone

C20H24N2O4S — CID 113078159

IUPAC1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C(C)=O)c3)CC2)cc1C
InChIInChI=1S/C20H24N2O4S/c1-15-13-19(7-8-20(15)26-3)27(24,25)22-11-9-21(10-12-22)18-6-4-5-17(14-18)16(2)23/h4-8,13-14H,9-12H2,1-3H3
InChIKeyKIRZJOZPCHTAOQ-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.72
Rot. Bonds5

About 1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone

1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone (PubChem CID 113078159) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
PubChem CID113078159
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C(C)=O)c3)CC2)cc1C
InChIInChI=1S/C20H24N2O4S/c1-15-13-19(7-8-20(15)26-3)27(24,25)22-11-9-21(10-12-22)18-6-4-5-17(14-18)16(2)23/h4-8,13-14H,9-12H2,1-3H3
InChIKeyKIRZJOZPCHTAOQ-UHFFFAOYSA-N
XLogP2.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylaniline
CID 113078794
1-(3-chloro-2-methylphenyl)-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 2211092
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
CID 113078504
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine
CID 113075565
1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 113074863
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 112823078
1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 2979675
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid
CID 2052084

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone (CID 113078159) is 1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone is COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(C)=O)c3)CC2)cc1C.
What is the InChIKey of 1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone?
The InChIKey is KIRZJOZPCHTAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-15-13-19(7-8-20(15)26-3)27(24,25)22-11-9-21(10-12-22)18-6-4-5-17(14-18)16(2)23/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of 1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone?
1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone has a molecular weight of 388.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 113078159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).