1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one

C23H30N2O4S — CID 108569767

IUPAC1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(C(=O)CCc2ccc(C)cc2)CC1
InChIInChI=1S/C23H30N2O4S/c1-17-5-7-20(8-6-17)9-10-23(26)24-11-13-25(14-12-24)30(27,28)22-16-19(3)18(2)15-21(22)29-4/h5-8,15-16H,9-14H2,1-4H3
InChIKeyMMNGLBOBNGRNOW-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.09
Rot. Bonds6

About 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one

1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 108569767) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID108569767
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(C(=O)CCc2ccc(C)cc2)CC1
InChIInChI=1S/C23H30N2O4S/c1-17-5-7-20(8-6-17)9-10-23(26)24-11-13-25(14-12-24)30(27,28)22-16-19(3)18(2)15-21(22)29-4/h5-8,15-16H,9-14H2,1-4H3
InChIKeyMMNGLBOBNGRNOW-UHFFFAOYSA-N
XLogP3.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817640
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
CID 108569120
1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817224
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 25162159
N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide
CID 108567929
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55454407
1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796597
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 26204875
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 100706699

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one (CID 108569767) is 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one is COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(C(=O)CCc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is MMNGLBOBNGRNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-17-5-7-20(8-6-17)9-10-23(26)24-11-13-25(14-12-24)30(27,28)22-16-19(3)18(2)15-21(22)29-4/h5-8,15-16H,9-14H2,1-4H3.
What are the key properties of 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one?
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 430.57 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 108569767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).