3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide

C21H24N4O6S — CID 30839893

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide
SMILESCCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O6S/c1-3-16-7-8-18(14-20(16)25(28)29)22-21(27)17-5-4-6-19(13-17)32(30,31)24-11-9-23(10-12-24)15(2)26/h4-8,13-14H,3,9-12H2,1-2H3,(H,22,27)
InChIKeyWAYFDDRPAXIRSR-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.26
Rot. Bonds6

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide

3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide (PubChem CID 30839893) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide
PubChem CID30839893
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide
SMILESCCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O6S/c1-3-16-7-8-18(14-20(16)25(28)29)22-21(27)17-5-4-6-19(13-17)32(30,31)24-11-9-23(10-12-24)15(2)26/h4-8,13-14H,3,9-12H2,1-2H3,(H,22,27)
InChIKeyWAYFDDRPAXIRSR-UHFFFAOYSA-N
XLogP2.26
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-acetamidophenyl)-3-(4-acetylpiperazin-1-yl)sulfonylbenzamide
CID 19257265
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methylphenyl)benzamide
CID 19257226
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 19257272
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-chlorophenyl)benzamide
CID 19257247
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methoxyphenyl)benzamide
CID 19257253
3-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 34655216
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide
CID 18229319
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 4844842
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26687870
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
CID 26499246
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide
CID 55905941
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide
CID 46520259

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide (CID 30839893) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide is CCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide?
The InChIKey is WAYFDDRPAXIRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-3-16-7-8-18(14-20(16)25(28)29)22-21(27)17-5-4-6-19(13-17)32(30,31)24-11-9-23(10-12-24)15(2)26/h4-8,13-14H,3,9-12H2,1-2H3,(H,22,27).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide has a molecular weight of 460.51 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 30839893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).