4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide

C17H15BrFN3O6S — CID 26696937

IUPAC4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H15BrFN3O6S/c18-13-3-1-11(9-16(13)29(26,27)21-5-7-28-8-6-21)17(23)20-12-2-4-14(19)15(10-12)22(24)25/h1-4,9-10H,5-8H2,(H,20,23)
InChIKeyRJZNBTPWWSHCLU-UHFFFAOYSA-N
MW488.29 g/mol
LogP2.77
Rot. Bonds5

About 4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide

4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 26696937) has the molecular formula C17H15BrFN3O6S and a molecular weight of 488.29 g/mol. Its IUPAC name is 4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide
PubChem CID26696937
Molecular FormulaC17H15BrFN3O6S
Molecular Weight488.29 g/mol
Exact Mass486.98
IUPAC Name4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H15BrFN3O6S/c18-13-3-1-11(9-16(13)29(26,27)21-5-7-28-8-6-21)17(23)20-12-2-4-14(19)15(10-12)22(24)25/h1-4,9-10H,5-8H2,(H,20,23)
InChIKeyRJZNBTPWWSHCLU-UHFFFAOYSA-N
XLogP2.77
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 52.77
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

4-bromo-3-morpholin-4-ylsulfonyl-N-pyridin-4-ylbenzamide
CID 39954292
4-bromo-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 24637915
4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide
CID 55798882
4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-2-ylbenzamide
CID 3900214
4-bromo-N-(4-butylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 26639223
4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684216
4-chloro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-nitrobenzamide
CID 26174414
4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3668553
4-chloro-3-morpholin-4-ylsulfonyl-N-(3-nitrophenyl)benzamide
CID 1121791
2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
CID 1378927
4-bromo-N-(3-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1341863
4-ethyl-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 18158878

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide (CID 26696937) is 4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide is O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is RJZNBTPWWSHCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O6S/c18-13-3-1-11(9-16(13)29(26,27)21-5-7-28-8-6-21)17(23)20-12-2-4-14(19)15(10-12)22(24)25/h1-4,9-10H,5-8H2,(H,20,23).
What are the key properties of 4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide?
4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 488.29 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 26696937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).