[2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone

C19H19F2N3O6S — CID 42118830

IUPAC[2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3OC(F)F)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19F2N3O6S/c1-31(28,29)13-6-7-15(16(12-13)24(26)27)22-8-10-23(11-9-22)18(25)14-4-2-3-5-17(14)30-19(20)21/h2-7,12,19H,8-11H2,1H3
InChIKeyKTDMDDGQDWDEMK-UHFFFAOYSA-N
MW455.44 g/mol
LogP2.56
Rot. Bonds6

About [2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone

[2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 42118830) has the molecular formula C19H19F2N3O6S and a molecular weight of 455.44 g/mol. Its IUPAC name is [2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID42118830
Molecular FormulaC19H19F2N3O6S
Molecular Weight455.44 g/mol
Exact Mass455.10
IUPAC Name[2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3OC(F)F)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19F2N3O6S/c1-31(28,29)13-6-7-15(16(12-13)24(26)27)22-8-10-23(11-9-22)18(25)14-4-2-3-5-17(14)30-19(20)21/h2-7,12,19H,8-11H2,1H3
InChIKeyKTDMDDGQDWDEMK-UHFFFAOYSA-N
XLogP2.56
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.56
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'}

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Related Compounds

(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277278
(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277296
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 46478683
1H-indazol-3-yl-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478887
(5-methylfuran-2-yl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277323
[2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone
CID 133468139
(2-fluorophenyl)-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methanone
CID 24652838
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 46478705
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 119692076

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone (CID 42118830) is [2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3OC(F)F)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is KTDMDDGQDWDEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O6S/c1-31(28,29)13-6-7-15(16(12-13)24(26)27)22-8-10-23(11-9-22)18(25)14-4-2-3-5-17(14)30-19(20)21/h2-7,12,19H,8-11H2,1H3.
What are the key properties of [2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
[2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 455.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42118830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).