2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide

C20H15BrFN3O5S — CID 170977153

IUPAC2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(NC2OC2c2ccc(Br)c(S(=O)(=O)Nc3cccc(F)c3)c2)c1
InChIInChI=1S/C20H15BrFN3O5S/c21-17-8-7-12(9-18(17)31(28,29)24-15-5-1-3-13(22)10-15)19-20(30-19)23-14-4-2-6-16(11-14)25(26)27/h1-11,19-20,23-24H
InChIKeyOQLZZPPTKWPZII-UHFFFAOYSA-N
MW508.33 g/mol
LogP4.81
Rot. Bonds7

About 2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide

2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide (PubChem CID 170977153) has the molecular formula C20H15BrFN3O5S and a molecular weight of 508.33 g/mol. Its IUPAC name is 2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide
PubChem CID170977153
Molecular FormulaC20H15BrFN3O5S
Molecular Weight508.33 g/mol
Exact Mass506.99
IUPAC Name2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(NC2OC2c2ccc(Br)c(S(=O)(=O)Nc3cccc(F)c3)c2)c1
InChIInChI=1S/C20H15BrFN3O5S/c21-17-8-7-12(9-18(17)31(28,29)24-15-5-1-3-13(22)10-15)19-20(30-19)23-14-4-2-6-16(11-14)25(26)27/h1-11,19-20,23-24H
InChIKeyOQLZZPPTKWPZII-UHFFFAOYSA-N
XLogP4.81
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.33
LogP ≤ 54.81
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(3-nitrophenyl)benzenesulfonamide
CID 26952317
2-amino-N-(3-fluorophenyl)-5-nitrobenzenesulfonamide
CID 62145197
4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide
CID 116528167
4-bromo-3-[(4-fluorophenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide
CID 1237508
2-bromo-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 47257466
5-bromo-N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 2198378
3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide
CID 71871638
4-bromo-3-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 97161985
(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 1361039
(2R,3S,4S,5S)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 124797923
3-fluoro-N-(3-fluorophenyl)-4-nitrobenzenesulfonamide
CID 82813223
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide (CID 170977153) is 2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide is O=[N+]([O-])c1cccc(NC2OC2c2ccc(Br)c(S(=O)(=O)Nc3cccc(F)c3)c2)c1.
What is the InChIKey of 2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide?
The InChIKey is OQLZZPPTKWPZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3O5S/c21-17-8-7-12(9-18(17)31(28,29)24-15-5-1-3-13(22)10-15)19-20(30-19)23-14-4-2-6-16(11-14)25(26)27/h1-11,19-20,23-24H.
What are the key properties of 2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide?
2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide has a molecular weight of 508.33 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-fluorophenyl)-5-[3-(3-nitroanilino)oxiran-2-yl]benzenesulfonamide is sourced from PubChem (CID 170977153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).