(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868378
(5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26872183
(2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 38118385
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 38117950
2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203630
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
(Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one
CID 60553933
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358

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).