(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone

C18H17F2N3O5S — CID 46478607

IUPAC(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F2N3O5S/c1-29(27,28)15-2-3-16(17(11-15)23(25)26)21-4-6-22(7-5-21)18(24)12-8-13(19)10-14(20)9-12/h2-3,8-11H,4-7H2,1H3
InChIKeyCFDOTOFASMKKHB-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.24
Rot. Bonds4

About (3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone

(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 46478607) has the molecular formula C18H17F2N3O5S and a molecular weight of 425.41 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID46478607
Molecular FormulaC18H17F2N3O5S
Molecular Weight425.41 g/mol
Exact Mass425.09
IUPAC Name(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F2N3O5S/c1-29(27,28)15-2-3-16(17(11-15)23(25)26)21-4-6-22(7-5-21)18(24)12-8-13(19)10-14(20)9-12/h2-3,8-11H,4-7H2,1H3
InChIKeyCFDOTOFASMKKHB-UHFFFAOYSA-N
XLogP2.24
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.24
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

(5-methylfuran-2-yl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277323
(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277296
(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277278
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
(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
[2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 42118830
1H-indazol-3-yl-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478887
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2914398
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone (CID 46478607) is (3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is CFDOTOFASMKKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O5S/c1-29(27,28)15-2-3-16(17(11-15)23(25)26)21-4-6-22(7-5-21)18(24)12-8-13(19)10-14(20)9-12/h2-3,8-11H,4-7H2,1H3.
What are the key properties of (3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 425.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46478607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).