4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide

C20H22N4O6S — CID 71718986

IUPAC4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6S/c1-31(29,30)18-8-7-15(13-17(18)24(27)28)20(26)21-14-19(25)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,21,26)
InChIKeyWGKGLFWJXVHARJ-UHFFFAOYSA-N
MW446.49 g/mol
LogP1.08
Rot. Bonds6

About 4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide

4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide (PubChem CID 71718986) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
PubChem CID71718986
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6S/c1-31(29,30)18-8-7-15(13-17(18)24(27)28)20(26)21-14-19(25)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,21,26)
InChIKeyWGKGLFWJXVHARJ-UHFFFAOYSA-N
XLogP1.08
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 71719591
N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide
CID 71717778
N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide
CID 71720188
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide
CID 112759832
N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 71719600
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
CID 4068054
4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide
CID 119041016
3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618
N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]naphthalene-2-carboxamide
CID 25398392
4-butoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 7923150
2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 133277273

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide (CID 71718986) is 4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide is CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is WGKGLFWJXVHARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-31(29,30)18-8-7-15(13-17(18)24(27)28)20(26)21-14-19(25)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,21,26).
What are the key properties of 4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide?
4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 446.49 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 71718986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).