4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide

C21H31N5O7S — CID 55658089

IUPAC4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCCS(=O)(=O)N3CC(C)OC(C)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H31N5O7S/c1-15-13-25(14-16(2)33-15)34(31,32)11-6-22-21(28)18-4-5-19(20(12-18)26(29)30)24-9-7-23(8-10-24)17(3)27/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,22,28)
InChIKeyGIOIKEOCMQBNAI-UHFFFAOYSA-N
MW497.57 g/mol
LogP0.43
Rot. Bonds7

About 4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide (PubChem CID 55658089) has the molecular formula C21H31N5O7S and a molecular weight of 497.57 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide
PubChem CID55658089
Molecular FormulaC21H31N5O7S
Molecular Weight497.57 g/mol
Exact Mass497.19
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCCS(=O)(=O)N3CC(C)OC(C)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H31N5O7S/c1-15-13-25(14-16(2)33-15)34(31,32)11-6-22-21(28)18-4-5-19(20(12-18)26(29)30)24-9-7-23(8-10-24)17(3)27/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,22,28)
InChIKeyGIOIKEOCMQBNAI-UHFFFAOYSA-N
XLogP0.43
TPSA142.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55615924
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 55659275
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
N-(2-acetamidoethyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 30596526
4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide
CID 3290335
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone
CID 51943066
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
4-(4-acetylpiperazin-1-yl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitrobenzamide
CID 55880141

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide (CID 55658089) is 4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)NCCS(=O)(=O)N3CC(C)OC(C)C3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide?
The InChIKey is GIOIKEOCMQBNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O7S/c1-15-13-25(14-16(2)33-15)34(31,32)11-6-22-21(28)18-4-5-19(20(12-18)26(29)30)24-9-7-23(8-10-24)17(3)27/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,22,28).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide has a molecular weight of 497.57 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide is sourced from PubChem (CID 55658089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).