3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C21H26N2O4S — CID 2713002

IUPAC3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-17-3-10-20(11-4-17)28(25,26)23-15-13-22(14-16-23)21(24)12-7-18-5-8-19(27-2)9-6-18/h3-6,8-11H,7,12-16H2,1-2H3
InChIKeyMVOUKYVSNOOTRJ-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.47
Rot. Bonds6

About 3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 2713002) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID2713002
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-17-3-10-20(11-4-17)28(25,26)23-15-13-22(14-16-23)21(24)12-7-18-5-8-19(27-2)9-6-18/h3-6,8-11H,7,12-16H2,1-2H3
InChIKeyMVOUKYVSNOOTRJ-UHFFFAOYSA-N
XLogP2.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 2713002) is 3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is MVOUKYVSNOOTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-17-3-10-20(11-4-17)28(25,26)23-15-13-22(14-16-23)21(24)12-7-18-5-8-19(27-2)9-6-18/h3-6,8-11H,7,12-16H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 402.52 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 2713002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).