3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide

C25H22BrF2N3O6S — CID 166345126

IUPAC3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)c(C(=O)N2CCC(c3ccc(Br)cc3F)CC2)c1
InChIInChI=1S/C25H22BrF2N3O6S/c1-37-24-7-3-17(31(33)34)13-23(24)29-38(35,36)18-4-6-21(27)20(14-18)25(32)30-10-8-15(9-11-30)19-5-2-16(26)12-22(19)28/h2-7,12-15,29H,8-11H2,1H3
InChIKeyWYYXCYHSQRORKV-UHFFFAOYSA-N
MW610.43 g/mol
LogP5.46
Rot. Bonds7

About 3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide

3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide (PubChem CID 166345126) has the molecular formula C25H22BrF2N3O6S and a molecular weight of 610.43 g/mol. Its IUPAC name is 3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
PubChem CID166345126
Molecular FormulaC25H22BrF2N3O6S
Molecular Weight610.43 g/mol
Exact Mass609.04
IUPAC Name3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)c(C(=O)N2CCC(c3ccc(Br)cc3F)CC2)c1
InChIInChI=1S/C25H22BrF2N3O6S/c1-37-24-7-3-17(31(33)34)13-23(24)29-38(35,36)18-4-6-21(27)20(14-18)25(32)30-10-8-15(9-11-30)19-5-2-16(26)12-22(19)28/h2-7,12-15,29H,8-11H2,1H3
InChIKeyWYYXCYHSQRORKV-UHFFFAOYSA-N
XLogP5.46
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.43
LogP ≤ 55.46
H-Bond Donors ≤ 51
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

1-[4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoyl]piperidine-4-carboxamide
CID 43002026
N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822705
N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide
CID 39392767
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 21065061
N-(3,5-dimethylphenyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 26696362
N-(cyclohexylmethyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 2687868
(2-fluoro-5-nitrophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532712
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 7938488
(5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868360
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021
4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 21367006

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The IUPAC name of 3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide (CID 166345126) is 3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)c(C(=O)N2CCC(c3ccc(Br)cc3F)CC2)c1.
What is the InChIKey of 3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The InChIKey is WYYXCYHSQRORKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF2N3O6S/c1-37-24-7-3-17(31(33)34)13-23(24)29-38(35,36)18-4-6-21(27)20(14-18)25(32)30-10-8-15(9-11-30)19-5-2-16(26)12-22(19)28/h2-7,12-15,29H,8-11H2,1H3.
What are the key properties of 3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide has a molecular weight of 610.43 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromo-2-fluorophenyl)piperidine-1-carbonyl]-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 166345126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).