4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide

C23H27N5O5S — CID 55376999

IUPAC4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27N5O5S/c1-16(29)26-10-12-27(13-11-26)19-9-8-17(14-20(19)28(32)33)23(31)25(2)15-22(30)24-18-6-4-5-7-21(18)34-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,30)
InChIKeyPXJKWDIGRYFBSZ-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.70
Rot. Bonds7

About 4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide (PubChem CID 55376999) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide
PubChem CID55376999
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27N5O5S/c1-16(29)26-10-12-27(13-11-26)19-9-8-17(14-20(19)28(32)33)23(31)25(2)15-22(30)24-18-6-4-5-7-21(18)34-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,30)
InChIKeyPXJKWDIGRYFBSZ-UHFFFAOYSA-N
XLogP2.70
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.70
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

N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9409837
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9160779
4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide
CID 119653269
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27788279
N,3,4-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 9417071
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 55377046
4-acetamido-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 9417009
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 55413491
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 24978698
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
3,5-dichloro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 9417026

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide (CID 55376999) is 4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide is CSc1ccccc1NC(=O)CN(C)C(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is PXJKWDIGRYFBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-16(29)26-10-12-27(13-11-26)19-9-8-17(14-20(19)28(32)33)23(31)25(2)15-22(30)24-18-6-4-5-7-21(18)34-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,30).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 485.57 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 55376999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).