4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide

C20H22N4O7S — CID 55403268

IUPAC4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)COc2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C20H22N4O7S/c1-14-2-5-16(24(27)28)12-18(14)32(29,30)23-10-8-22(9-11-23)19(25)13-31-17-6-3-15(4-7-17)20(21)26/h2-7,12H,8-11,13H2,1H3,(H2,21,26)
InChIKeyUIYFXCMYCVJBJI-UHFFFAOYSA-N
MW462.48 g/mol
LogP0.91
Rot. Bonds7

About 4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide

4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide (PubChem CID 55403268) has the molecular formula C20H22N4O7S and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
PubChem CID55403268
Molecular FormulaC20H22N4O7S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC Name4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)COc2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C20H22N4O7S/c1-14-2-5-16(24(27)28)12-18(14)32(29,30)23-10-8-22(9-11-23)19(25)13-31-17-6-3-15(4-7-17)20(21)26/h2-7,12H,8-11,13H2,1H3,(H2,21,26)
InChIKeyUIYFXCMYCVJBJI-UHFFFAOYSA-N
XLogP0.91
TPSA153.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 50.91
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

1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203630
2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
2-(2,4-dichlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868377
2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55341606
4-[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethoxy]benzamide
CID 55403236
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride
CID 120558885
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678
4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403081
1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 55402210

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide?
The IUPAC name of 4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide (CID 55403268) is 4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide.
What is the SMILES notation for 4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide?
The canonical SMILES for 4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)COc2ccc(C(N)=O)cc2)CC1.
What is the InChIKey of 4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide?
The InChIKey is UIYFXCMYCVJBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7S/c1-14-2-5-16(24(27)28)12-18(14)32(29,30)23-10-8-22(9-11-23)19(25)13-31-17-6-3-15(4-7-17)20(21)26/h2-7,12H,8-11,13H2,1H3,(H2,21,26).
What are the key properties of 4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide?
4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide has a molecular weight of 462.48 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide is sourced from PubChem (CID 55403268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).