methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate

C21H25N3O6S — CID 5180144

IUPACmethyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O6S/c1-14-11-15(2)20(16(3)12-14)31(28,29)23-9-7-22(8-10-23)18-6-5-17(21(25)30-4)13-19(18)24(26)27/h5-6,11-13H,7-10H2,1-4H3
InChIKeyYCHFDIUKGOFOKF-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.82
Rot. Bonds5

About methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate

methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate (PubChem CID 5180144) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate
PubChem CID5180144
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Namemethyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O6S/c1-14-11-15(2)20(16(3)12-14)31(28,29)23-9-7-22(8-10-23)18-6-5-17(21(25)30-4)13-19(18)24(26)27/h5-6,11-13H,7-10H2,1-4H3
InChIKeyYCHFDIUKGOFOKF-UHFFFAOYSA-N
XLogP2.82
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.82
H-Bond Donors ≤ 50
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'}

Analyze methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate
CID 3536853
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 55904136
N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
CID 55485490
methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate
CID 11101370
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate (CID 5180144) is methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate?
The InChIKey is YCHFDIUKGOFOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14-11-15(2)20(16(3)12-14)31(28,29)23-9-7-22(8-10-23)18-6-5-17(21(25)30-4)13-19(18)24(26)27/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate?
methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate has a molecular weight of 447.51 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate is sourced from PubChem (CID 5180144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).