5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide

C19H22BrFN2O4S — CID 51963337

IUPAC5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1
InChIInChI=1S/C19H22BrFN2O4S/c1-12-10-23(11-13(2)27-12)17-6-5-15(9-16(17)21)22-28(24,25)19-8-14(20)4-7-18(19)26-3/h4-9,12-13,22H,10-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyXQSZLKOHPMLKBB-CHWSQXEVSA-N
MW473.36 g/mol
LogP4.01
Rot. Bonds5

About 5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide

5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide (PubChem CID 51963337) has the molecular formula C19H22BrFN2O4S and a molecular weight of 473.36 g/mol. Its IUPAC name is 5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide
PubChem CID51963337
Molecular FormulaC19H22BrFN2O4S
Molecular Weight473.36 g/mol
Exact Mass472.05
IUPAC Name5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1
InChIInChI=1S/C19H22BrFN2O4S/c1-12-10-23(11-13(2)27-12)17-6-5-15(9-16(17)21)22-28(24,25)19-8-14(20)4-7-18(19)26-3/h4-9,12-13,22H,10-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyXQSZLKOHPMLKBB-CHWSQXEVSA-N
XLogP4.01
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-hydroxy-5-methylbenzenesulfonamide
CID 51125522
3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
CID 51963341
5-bromo-N-(3,5-difluorophenyl)-2-methoxybenzenesulfonamide
CID 35940097
methyl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-methoxybenzoate
CID 25045124
5-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxybenzenesulfonamide
CID 3712259
5-bromo-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970310
methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate
CID 31808235
N-(3,4-difluorophenyl)-5-fluoro-2-methoxybenzenesulfonamide
CID 28560651
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-methoxy-3-nitrobenzamide
CID 71940669
2,4-dibromo-N-(4-fluoro-3-methoxyphenyl)benzenesulfonamide
CID 114840621
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
N-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 112846379

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide (CID 51963337) is 5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1.
What is the InChIKey of 5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide?
The InChIKey is XQSZLKOHPMLKBB-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H22BrFN2O4S/c1-12-10-23(11-13(2)27-12)17-6-5-15(9-16(17)21)22-28(24,25)19-8-14(20)4-7-18(19)26-3/h4-9,12-13,22H,10-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of 5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide?
5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide has a molecular weight of 473.36 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 51963337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).