1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

C24H32N2O6S — CID 2999828

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H32N2O6S/c1-17-6-8-20(14-18(17)2)33(28,29)26-12-10-25(11-13-26)23(27)9-7-19-15-21(30-3)24(32-5)22(16-19)31-4/h6,8,14-16H,7,9-13H2,1-5H3
InChIKeyVVFHOQZLRFKTNW-UHFFFAOYSA-N
MW476.60 g/mol
LogP2.79
Rot. Bonds8

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

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 2999828) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID2999828
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H32N2O6S/c1-17-6-8-20(14-18(17)2)33(28,29)26-12-10-25(11-13-26)23(27)9-7-19-15-21(30-3)24(32-5)22(16-19)31-4/h6,8,14-16H,7,9-13H2,1-5H3
InChIKeyVVFHOQZLRFKTNW-UHFFFAOYSA-N
XLogP2.79
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 2999828) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is VVFHOQZLRFKTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-17-6-8-20(14-18(17)2)33(28,29)26-12-10-25(11-13-26)23(27)9-7-19-15-21(30-3)24(32-5)22(16-19)31-4/h6,8,14-16H,7,9-13H2,1-5H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 476.60 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 2999828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).