(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone

C20H23N3O5S — CID 9277296

IUPAC(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H23N3O5S/c1-14-4-5-15(2)17(12-14)20(24)22-10-8-21(9-11-22)18-7-6-16(29(3,27)28)13-19(18)23(25)26/h4-7,12-13H,8-11H2,1-3H3
InChIKeyRMHMLPIFYWMRBY-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.58
Rot. Bonds4

About (2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone

(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 9277296) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID9277296
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H23N3O5S/c1-14-4-5-15(2)17(12-14)20(24)22-10-8-21(9-11-22)18-7-6-16(29(3,27)28)13-19(18)23(25)26/h4-7,12-13H,8-11H2,1-3H3
InChIKeyRMHMLPIFYWMRBY-UHFFFAOYSA-N
XLogP2.58
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.58
H-Bond Donors ≤ 50
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

(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277278
(5-methylfuran-2-yl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277323
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
[2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 42118830
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1H-indazol-3-yl-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478887
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 119692076
(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 60505995
[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119272566
(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924609
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone (CID 9277296) is (2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc(C)c(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of (2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is RMHMLPIFYWMRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-4-5-15(2)17(12-14)20(24)22-10-8-21(9-11-22)18-7-6-16(29(3,27)28)13-19(18)23(25)26/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of (2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 417.49 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9277296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).