1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one

C22H28N2O4S — CID 4795384

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3C)CC2)cc1C
InChIInChI=1S/C22H28N2O4S/c1-17-8-9-20(16-19(17)3)29(26,27)24-13-11-23(12-14-24)22(25)10-15-28-21-7-5-4-6-18(21)2/h4-9,16H,10-15H2,1-3H3
InChIKeyFHTZEFXEVONGRA-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.91
Rot. Bonds6

About 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one (PubChem CID 4795384) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
PubChem CID4795384
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3C)CC2)cc1C
InChIInChI=1S/C22H28N2O4S/c1-17-8-9-20(16-19(17)3)29(26,27)24-13-11-23(12-14-24)22(25)10-15-28-21-7-5-4-6-18(21)2/h4-9,16H,10-15H2,1-3H3
InChIKeyFHTZEFXEVONGRA-UHFFFAOYSA-N
XLogP2.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[(4-ethoxy-1-naphthyl)sulfonyl]piperazine-1-carboxylate
CID 1260937
4-methoxy-N,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1243945
2,3-Dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonyl-1-piperazinyl]methanone
CID 2998672
4-(3-Methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4803230
3-(2,5-Dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7921207
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9496035
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 16229359
3-(2,5-Dimethylphenoxy)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 24978752
3-(2-Methylphenoxy)propionic acid [2-[4-(2,4-dimethylphenyl)sulfonylpiperazino]-2-keto-ethyl] ester
CID 25163149
3-(2-Methylphenoxy)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25163222
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 8838555
1-(3,4-Dimethylphenyl)sulfonyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 4827486

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one (CID 4795384) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3C)CC2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The InChIKey is FHTZEFXEVONGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-8-9-20(16-19(17)3)29(26,27)24-13-11-23(12-14-24)22(25)10-15-28-21-7-5-4-6-18(21)2/h4-9,16H,10-15H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one has a molecular weight of 416.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one is sourced from PubChem (CID 4795384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).