(5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C18H17BrFN3O5S — CID 26868360

IUPAC(5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C18H17BrFN3O5S/c1-12-2-4-14(23(25)26)11-17(12)29(27,28)22-8-6-21(7-9-22)18(24)15-10-13(19)3-5-16(15)20/h2-5,10-11H,6-9H2,1H3
InChIKeyGIMGFASSJSMJCL-UHFFFAOYSA-N
MW486.32 g/mol
LogP2.95
Rot. Bonds4

About (5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone

(5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26868360) has the molecular formula C18H17BrFN3O5S and a molecular weight of 486.32 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26868360
Molecular FormulaC18H17BrFN3O5S
Molecular Weight486.32 g/mol
Exact Mass485.01
IUPAC Name(5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C18H17BrFN3O5S/c1-12-2-4-14(23(25)26)11-17(12)29(27,28)22-8-6-21(7-9-22)18(24)15-10-13(19)3-5-16(15)20/h2-5,10-11H,6-9H2,1H3
InChIKeyGIMGFASSJSMJCL-UHFFFAOYSA-N
XLogP2.95
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 26868360) is (5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2cc(Br)ccc2F)CC1.
What is the InChIKey of (5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is GIMGFASSJSMJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O5S/c1-12-2-4-14(23(25)26)11-17(12)29(27,28)22-8-6-21(7-9-22)18(24)15-10-13(19)3-5-16(15)20/h2-5,10-11H,6-9H2,1H3.
What are the key properties of (5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 486.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26868360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).