N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide

C20H23N3O4S — CID 57327123

IUPACN-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C20H23N3O4S/c1-15(24)22-10-12-23(13-11-22)19-9-4-3-8-18(19)21-20(25)16-6-5-7-17(14-16)28(2,26)27/h3-9,14H,10-13H2,1-2H3,(H,21,25)
InChIKeyDBYCJSBGNJLJBR-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.01
Rot. Bonds4

About N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide

N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide (PubChem CID 57327123) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide
PubChem CID57327123
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C20H23N3O4S/c1-15(24)22-10-12-23(13-11-22)19-9-4-3-8-18(19)21-20(25)16-6-5-7-17(14-16)28(2,26)27/h3-9,14H,10-13H2,1-2H3,(H,21,25)
InChIKeyDBYCJSBGNJLJBR-UHFFFAOYSA-N
XLogP2.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 43024824
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(methylsulfonylmethyl)benzamide
CID 57327095
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-iodobenzamide
CID 2976682
N-[2-(4-acetylpiperazin-1-yl)phenyl]naphthalene-2-carboxamide
CID 6458409
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-cyanobenzamide
CID 57327098
N-[2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55359411
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide
CID 3161440
3-(dimethylsulfamoyl)-N-(2-piperidin-1-ylphenyl)benzamide
CID 2426815
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-4-methoxybenzamide
CID 3161434
3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 5042834
3-methyl-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1313458
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide (CID 57327123) is N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide is CC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide?
The InChIKey is DBYCJSBGNJLJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-15(24)22-10-12-23(13-11-22)19-9-4-3-8-18(19)21-20(25)16-6-5-7-17(14-16)28(2,26)27/h3-9,14H,10-13H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide?
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide has a molecular weight of 401.49 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 57327123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).