3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide

C20H25N3O4S — CID 3557458

IUPAC3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
SMILESCCOc1cccc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C20H25N3O4S/c1-3-27-17-8-6-7-16(15-17)20(24)21-18-9-4-5-10-19(18)22-11-13-23(14-12-22)28(2,25)26/h4-10,15H,3,11-14H2,1-2H3,(H,21,24)
InChIKeyPTFPBCLCAZOMJU-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.42
Rot. Bonds6

About 3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide

3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide (PubChem CID 3557458) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
PubChem CID3557458
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
SMILESCCOc1cccc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C20H25N3O4S/c1-3-27-17-8-6-7-16(15-17)20(24)21-18-9-4-5-10-19(18)22-11-13-23(14-12-22)28(2,25)26/h4-10,15H,3,11-14H2,1-2H3,(H,21,24)
InChIKeyPTFPBCLCAZOMJU-UHFFFAOYSA-N
XLogP2.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide (CID 3557458) is 3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide is CCOc1cccc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of 3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is PTFPBCLCAZOMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-27-17-8-6-7-16(15-17)20(24)21-18-9-4-5-10-19(18)22-11-13-23(14-12-22)28(2,25)26/h4-10,15H,3,11-14H2,1-2H3,(H,21,24).
What are the key properties of 3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide?
3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 403.50 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 3557458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).