N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide

C22H19ClFN3O5S — CID 24831315

IUPACN-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide
SMILESO=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C22H19ClFN3O5S/c23-16-1-3-20(18(13-16)22(28)15-5-7-27(29)8-6-15)25-33(30,31)17-2-4-21(19(24)14-17)26-9-11-32-12-10-26/h1-8,13-14,25H,9-12H2
InChIKeyORTVKHPKQRZATD-UHFFFAOYSA-N
MW491.93 g/mol
LogP2.98
Rot. Bonds6

About N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide

N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide (PubChem CID 24831315) has the molecular formula C22H19ClFN3O5S and a molecular weight of 491.93 g/mol. Its IUPAC name is N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide
PubChem CID24831315
Molecular FormulaC22H19ClFN3O5S
Molecular Weight491.93 g/mol
Exact Mass491.07
IUPAC NameN-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide
SMILESO=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C22H19ClFN3O5S/c23-16-1-3-20(18(13-16)22(28)15-5-7-27(29)8-6-15)25-33(30,31)17-2-4-21(19(24)14-17)26-9-11-32-12-10-26/h1-8,13-14,25H,9-12H2
InChIKeyORTVKHPKQRZATD-UHFFFAOYSA-N
XLogP2.98
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide
CID 59788682
4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 138970611
N-(2-benzoyl-4-chlorophenyl)-4-(morpholin-4-ylmethyl)benzenesulfonamide;ethane
CID 90942429
3-[(4-fluorophenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 46292418
N-(2-benzoyl-4-chlorophenyl)-4-fluoro-3-methylbenzenesulfonamide
CID 100695353
1-benzoyl-N-(2-benzoyl-4-chlorophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17247871
N-(4-chloro-2-fluorophenyl)-2-morpholin-4-yl-5-sulfamoylbenzamide
CID 55377130
N-(5-fluoro-2-morpholin-4-ylphenyl)-4-methylbenzenesulfonamide
CID 113092748
4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide
CID 10098884
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-fluoro-4-methylbenzenesulfonamide
CID 60534962
N-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]naphthalene-2-carboxamide
CID 3996463
4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 20827693

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide (CID 24831315) is N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide is O=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide?
The InChIKey is ORTVKHPKQRZATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O5S/c23-16-1-3-20(18(13-16)22(28)15-5-7-27(29)8-6-15)25-33(30,31)17-2-4-21(19(24)14-17)26-9-11-32-12-10-26/h1-8,13-14,25H,9-12H2.
What are the key properties of N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide?
N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide has a molecular weight of 491.93 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 24831315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).