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

C22H20Cl2N2O4S — CID 20827693

IUPAC4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])c(Cl)c2)cc1
InChIInChI=1S/C22H20Cl2N2O4S/c1-22(2,3)15-4-7-17(8-5-15)31(29,30)25-19-9-6-16(23)13-18(19)21(27)14-10-11-26(28)20(24)12-14/h4-13,25H,1-3H3
InChIKeyLBXPSUGALYXTSD-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.96
Rot. Bonds5

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

4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide (PubChem CID 20827693) has the molecular formula C22H20Cl2N2O4S and a molecular weight of 479.39 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
PubChem CID20827693
Molecular FormulaC22H20Cl2N2O4S
Molecular Weight479.39 g/mol
Exact Mass478.05
IUPAC Name4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])c(Cl)c2)cc1
InChIInChI=1S/C22H20Cl2N2O4S/c1-22(2,3)15-4-7-17(8-5-15)31(29,30)25-19-9-6-16(23)13-18(19)21(27)14-10-11-26(28)20(24)12-14/h4-13,25H,1-3H3
InChIKeyLBXPSUGALYXTSD-UHFFFAOYSA-N
XLogP4.96
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 22327300
2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
CID 86618346
4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10096486
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
2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]-N,N,2-trimethylpropanamide
CID 20827654
4-tert-butyl-N-[2-(1-oxidopyridin-1-ium-4-carbonyl)-4-pyrrolidin-1-ylsulfonylphenyl]benzenesulfonamide
CID 10098884
4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10094915
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
4-(1-bicyclo[1.1.1]pentanyl)-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 138970611
N-[4-chloro-2-(3-chlorobenzoyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
CID 10073118
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-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide (CID 20827693) is 4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])c(Cl)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is LBXPSUGALYXTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O4S/c1-22(2,3)15-4-7-17(8-5-15)31(29,30)25-19-9-6-16(23)13-18(19)21(27)14-10-11-26(28)20(24)12-14/h4-13,25H,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 479.39 g/mol, XLogP of 4.96, 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-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 20827693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).