(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

C17H13F3N4O7S — CID 26293291

IUPAC(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H13F3N4O7S/c18-13-1-2-14(16(20)15(13)19)32(30,31)22-5-3-21(4-6-22)17(25)10-7-11(23(26)27)9-12(8-10)24(28)29/h1-2,7-9H,3-6H2
InChIKeyOVNKDICJSKPAIN-UHFFFAOYSA-N
MW474.37 g/mol
LogP2.07
Rot. Bonds5

About (3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26293291) has the molecular formula C17H13F3N4O7S and a molecular weight of 474.37 g/mol. Its IUPAC name is (3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26293291
Molecular FormulaC17H13F3N4O7S
Molecular Weight474.37 g/mol
Exact Mass474.05
IUPAC Name(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H13F3N4O7S/c18-13-1-2-14(16(20)15(13)19)32(30,31)22-5-3-21(4-6-22)17(25)10-7-11(23(26)27)9-12(8-10)24(28)29/h1-2,7-9H,3-6H2
InChIKeyOVNKDICJSKPAIN-UHFFFAOYSA-N
XLogP2.07
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55754351
4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26558740
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 4828680
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 26204373
(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 78870369
(5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293314
(3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 112826312
[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293300
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 46637228
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 26293291) is (3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of (3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is OVNKDICJSKPAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O7S/c18-13-1-2-14(16(20)15(13)19)32(30,31)22-5-3-21(4-6-22)17(25)10-7-11(23(26)27)9-12(8-10)24(28)29/h1-2,7-9H,3-6H2.
What are the key properties of (3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 474.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26293291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).