N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide

C25H26ClN3O5S — CID 59788778

IUPACN-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide
SMILESCc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c[n+]1[O-]
InChIInChI=1S/C25H26ClN3O5S/c1-16-4-5-19(15-29(16)31)25(30)23-12-20(26)6-11-24(23)27-35(32,33)22-9-7-21(8-10-22)28-13-17(2)34-18(3)14-28/h4-12,15,17-18,27H,13-14H2,1-3H3/t17-,18+
InChIKeyVFMJIJSFZSUUSI-HDICACEKSA-N
MW516.02 g/mol
LogP3.93
Rot. Bonds6

About N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide

N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide (PubChem CID 59788778) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide
PubChem CID59788778
Molecular FormulaC25H26ClN3O5S
Molecular Weight516.02 g/mol
Exact Mass515.13
IUPAC NameN-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide
SMILESCc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c[n+]1[O-]
InChIInChI=1S/C25H26ClN3O5S/c1-16-4-5-19(15-29(16)31)25(30)23-12-20(26)6-11-24(23)27-35(32,33)22-9-7-21(8-10-22)28-13-17(2)34-18(3)14-28/h4-12,15,17-18,27H,13-14H2,1-3H3/t17-,18+
InChIKeyVFMJIJSFZSUUSI-HDICACEKSA-N
XLogP3.93
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 53.93
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

4-acetyl-N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10387892
4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 138970611
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methylbenzenesulfonamide
CID 49190772
4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 20827693
3,4-dichloro-N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 59485472
4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 22327300
N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide
CID 88856886
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 49202639
N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide
CID 24831315
N-(2-benzoyl-4-chlorophenyl)-4-(morpholin-4-ylmethyl)benzenesulfonamide;ethane
CID 90942429
4-chloro-N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10386667
N-[4-chloro-2-(pyridine-4-carbonyl)cyclohepta-1,3,5-trien-1-yl]-4-(2,6-dimethylmorpholin-4-yl)benzenesulfonamide
CID 143141263

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide (CID 59788778) is N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide is Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c[n+]1[O-].
What is the InChIKey of N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide?
The InChIKey is VFMJIJSFZSUUSI-HDICACEKSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-16-4-5-19(15-29(16)31)25(30)23-12-20(26)6-11-24(23)27-35(32,33)22-9-7-21(8-10-22)28-13-17(2)34-18(3)14-28/h4-12,15,17-18,27H,13-14H2,1-3H3/t17-,18+.
What are the key properties of N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide?
N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide has a molecular weight of 516.02 g/mol, XLogP of 3.93, 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-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide is sourced from PubChem (CID 59788778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).