(2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine

C17H17N5O8S — CID 98095293

IUPAC(2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N5O8S/c1-12-11-18(16-6-5-14(21(25)26)10-17(16)22(27)28)7-8-19(12)31(29,30)15-4-2-3-13(9-15)20(23)24/h2-6,9-10,12H,7-8,11H2,1H3/t12-/m1/s1
InChIKeyFKNGYEQSRPKRRR-GFCCVEGCSA-N
MW451.42 g/mol
LogP2.31
Rot. Bonds6

About (2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine

(2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 98095293) has the molecular formula C17H17N5O8S and a molecular weight of 451.42 g/mol. Its IUPAC name is (2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name(2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
PubChem CID98095293
Molecular FormulaC17H17N5O8S
Molecular Weight451.42 g/mol
Exact Mass451.08
IUPAC Name(2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N5O8S/c1-12-11-18(16-6-5-14(21(25)26)10-17(16)22(27)28)7-8-19(12)31(29,30)15-4-2-3-13(9-15)20(23)24/h2-6,9-10,12H,7-8,11H2,1H3/t12-/m1/s1
InChIKeyFKNGYEQSRPKRRR-GFCCVEGCSA-N
XLogP2.31
TPSA170.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine 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

(2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 7319814
(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
CID 7319813
2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 62672435
1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 26451032
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 7324167
1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 55346800
1-(2,4-dinitrophenyl)azepane
CID 2731658

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of (2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine (CID 98095293) is (2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for (2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for (2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine is C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is FKNGYEQSRPKRRR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17N5O8S/c1-12-11-18(16-6-5-14(21(25)26)10-17(16)22(27)28)7-8-19(12)31(29,30)15-4-2-3-13(9-15)20(23)24/h2-6,9-10,12H,7-8,11H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine?
(2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 451.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 98095293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).