(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone

C20H23N3O5S — CID 9277278

IUPAC(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C20H23N3O5S/c1-14-5-4-6-17(15(14)2)20(24)22-11-9-21(10-12-22)18-8-7-16(29(3,27)28)13-19(18)23(25)26/h4-8,13H,9-12H2,1-3H3
InChIKeyQTBKIEPZJJJRJM-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.58
Rot. Bonds4

About (2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone

(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 9277278) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID9277278
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C20H23N3O5S/c1-14-5-4-6-17(15(14)2)20(24)22-11-9-21(10-12-22)18-8-7-16(29(3,27)28)13-19(18)23(25)26/h4-8,13H,9-12H2,1-3H3
InChIKeyQTBKIEPZJJJRJM-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

(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277296
[2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 42118830
(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
1H-indazol-3-yl-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478887
[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 46478683
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 119692076
[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119272566
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074
1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 46478705
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone (CID 9277278) is (2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone is Cc1cccc(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)c1C.
What is the InChIKey of (2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is QTBKIEPZJJJRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-5-4-6-17(15(14)2)20(24)22-11-9-21(10-12-22)18-8-7-16(29(3,27)28)13-19(18)23(25)26/h4-8,13H,9-12H2,1-3H3.
What are the key properties of (2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
(2,3-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 (2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9277278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).