4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide

C23H19ClN2O4S — CID 138970611

IUPAC4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C23CC(C2)C3)cc1
InChIInChI=1S/C23H19ClN2O4S/c24-18-3-6-21(20(11-18)22(27)16-7-9-26(28)10-8-16)25-31(29,30)19-4-1-17(2-5-19)23-12-15(13-23)14-23/h1-11,15,25H,12-14H2
InChIKeyFZCKCFKEQHEPHG-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.06
Rot. Bonds6

About 4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide

4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide (PubChem CID 138970611) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is 4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
PubChem CID138970611
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Name4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C23CC(C2)C3)cc1
InChIInChI=1S/C23H19ClN2O4S/c24-18-3-6-21(20(11-18)22(27)16-7-9-26(28)10-8-16)25-31(29,30)19-4-1-17(2-5-19)23-12-15(13-23)14-23/h1-11,15,25H,12-14H2
InChIKeyFZCKCFKEQHEPHG-UHFFFAOYSA-N
XLogP4.06
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-3-fluoro-4-morpholin-4-ylbenzenesulfonamide
CID 24831315
4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 20827693
N-[4-chloro-2-(2,3,5,6-tetradeuterio-1-oxidopyridin-1-ium-4-carbonyl)phenyl]-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide
CID 72946928
4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide
CID 10098884
4-chloro-N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10386667
N-(2-benzoyl-4-chlorophenyl)-4-(ethylamino)benzenesulfonamide
CID 10093266
N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide
CID 59788778
N-(2-benzoyl-4-chlorophenyl)-4-fluoro-3-methylbenzenesulfonamide
CID 100695353
2-[[4-(1-adamantyl)phenyl]sulfonylamino]benzamide
CID 7939015
4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 22327300
4-acetyl-N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10387892
1-benzoyl-N-(2-benzoyl-4-chlorophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17247871

Frequently Asked Questions

What is the IUPAC name of 4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide (CID 138970611) is 4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide is O=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C23CC(C2)C3)cc1.
What is the InChIKey of 4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is FZCKCFKEQHEPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c24-18-3-6-21(20(11-18)22(27)16-7-9-26(28)10-8-16)25-31(29,30)19-4-1-17(2-5-19)23-12-15(13-23)14-23/h1-11,15,25H,12-14H2.
What are the key properties of 4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide?
4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 454.94 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 138970611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).