4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide

C23H23ClN2O4S — CID 22327300

IUPAC4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
SMILESCc1c(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc[n+]1[O-]
InChIInChI=1S/C23H23ClN2O4S/c1-15-19(6-5-13-26(15)28)22(27)20-14-17(24)9-12-21(20)25-31(29,30)18-10-7-16(8-11-18)23(2,3)4/h5-14,25H,1-4H3
InChIKeyFAUONTNUWIUZHU-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.61
Rot. Bonds5

About 4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide (PubChem CID 22327300) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
PubChem CID22327300
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
SMILESCc1c(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc[n+]1[O-]
InChIInChI=1S/C23H23ClN2O4S/c1-15-19(6-5-13-26(15)28)22(27)20-14-17(24)9-12-21(20)25-31(29,30)18-10-7-16(8-11-18)23(2,3)4/h5-14,25H,1-4H3
InChIKeyFAUONTNUWIUZHU-UHFFFAOYSA-N
XLogP4.61
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.61
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

4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 20827693
2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
CID 86618346
N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide
CID 163623874
4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10094915
N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827676
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
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
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 177311382
4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10096486
4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 24994499
N-(2-benzoylphenyl)-4-tert-butylbenzenesulfonamide
CID 10883729
N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
CID 89300585

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide (CID 22327300) is 4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide is Cc1c(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc[n+]1[O-].
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is FAUONTNUWIUZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-15-19(6-5-13-26(15)28)22(27)20-14-17(24)9-12-21(20)25-31(29,30)18-10-7-16(8-11-18)23(2,3)4/h5-14,25H,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 458.97 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 22327300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).