3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide

C24H33N3O6S — CID 2963729

IUPAC3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
SMILESCCOc1cc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc(OCC)c1OCC
InChIInChI=1S/C24H33N3O6S/c1-5-31-21-16-18(17-22(32-6-2)23(21)33-7-3)24(28)25-19-10-8-9-11-20(19)26-12-14-27(15-13-26)34(4,29)30/h8-11,16-17H,5-7,12-15H2,1-4H3,(H,25,28)
InChIKeyBMUWSPVLCPETNL-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.22
Rot. Bonds10

About 3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide

3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide (PubChem CID 2963729) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
PubChem CID2963729
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Name3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
SMILESCCOc1cc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc(OCC)c1OCC
InChIInChI=1S/C24H33N3O6S/c1-5-31-21-16-18(17-22(32-6-2)23(21)33-7-3)24(28)25-19-10-8-9-11-20(19)26-12-14-27(15-13-26)34(4,29)30/h8-11,16-17H,5-7,12-15H2,1-4H3,(H,25,28)
InChIKeyBMUWSPVLCPETNL-UHFFFAOYSA-N
XLogP3.22
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide (CID 2963729) is 3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide is CCOc1cc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is BMUWSPVLCPETNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-5-31-21-16-18(17-22(32-6-2)23(21)33-7-3)24(28)25-19-10-8-9-11-20(19)26-12-14-27(15-13-26)34(4,29)30/h8-11,16-17H,5-7,12-15H2,1-4H3,(H,25,28).
What are the key properties of 3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 491.61 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 2963729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).