3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one

C21H26N2O3S — CID 110616578

IUPAC3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCS(=O)(=O)c2ccccc2)CC(C)N1c1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-17-15-22(16-18(2)23(17)19-9-5-3-6-10-19)21(24)13-14-27(25,26)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3
InChIKeyABGPIDOURINPJM-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.98
Rot. Bonds5

About 3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one

3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 110616578) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one
PubChem CID110616578
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCS(=O)(=O)c2ccccc2)CC(C)N1c1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-17-15-22(16-18(2)23(17)19-9-5-3-6-10-19)21(24)13-14-27(25,26)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3
InChIKeyABGPIDOURINPJM-UHFFFAOYSA-N
XLogP2.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid
CID 64604611
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
3-(benzenesulfonyl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 110416820
3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one
CID 138668425
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
CID 121187360
3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
CID 74234702
3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one (CID 110616578) is 3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one is CC1CN(C(=O)CCS(=O)(=O)c2ccccc2)CC(C)N1c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is ABGPIDOURINPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-17-15-22(16-18(2)23(17)19-9-5-3-6-10-19)21(24)13-14-27(25,26)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one?
3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 386.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 110616578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).