4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide

C20H24N4O6S — CID 55528813

IUPAC4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide
SMILESCc1cccc(CN2CCN(C(=O)COc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H24N4O6S/c1-15-3-2-4-16(11-15)13-22-7-9-23(10-8-22)20(25)14-30-19-6-5-17(31(21,28)29)12-18(19)24(26)27/h2-6,11-12H,7-10,13-14H2,1H3,(H2,21,28,29)
InChIKeyDEOZSDAKBMYACA-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.27
Rot. Bonds7

About 4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide

4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide (PubChem CID 55528813) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide
PubChem CID55528813
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide
SMILESCc1cccc(CN2CCN(C(=O)COc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H24N4O6S/c1-15-3-2-4-16(11-15)13-22-7-9-23(10-8-22)20(25)14-30-19-6-5-17(31(21,28)29)12-18(19)24(26)27/h2-6,11-12H,7-10,13-14H2,1H3,(H2,21,28,29)
InChIKeyDEOZSDAKBMYACA-UHFFFAOYSA-N
XLogP1.27
TPSA136.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.27
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'}

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Related Compounds

3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide
CID 55528316
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55356323
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560342
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 39907965
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 55578358
3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 51173931
2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264275
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099
methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate
CID 8561350
3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 9106081
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24680632

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide (CID 55528813) is 4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide is Cc1cccc(CN2CCN(C(=O)COc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide?
The InChIKey is DEOZSDAKBMYACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-15-3-2-4-16(11-15)13-22-7-9-23(10-8-22)20(25)14-30-19-6-5-17(31(21,28)29)12-18(19)24(26)27/h2-6,11-12H,7-10,13-14H2,1H3,(H2,21,28,29).
What are the key properties of 4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide?
4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide has a molecular weight of 448.50 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55528813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).