4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide

C23H23ClN2O3S — CID 10094915

IUPAC4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
SMILESCc1cnccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-15-14-25-12-11-19(15)22(27)20-13-17(24)7-10-21(20)26-30(28,29)18-8-5-16(6-9-18)23(2,3)4/h5-14,26H,1-4H3
InChIKeyHGWUASXEDDBFEE-UHFFFAOYSA-N
MW442.97 g/mol
LogP5.37
Rot. Bonds5

About 4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide (PubChem CID 10094915) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
PubChem CID10094915
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
SMILESCc1cnccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-15-14-25-12-11-19(15)22(27)20-13-17(24)7-10-21(20)26-30(28,29)18-8-5-16(6-9-18)23(2,3)4/h5-14,26H,1-4H3
InChIKeyHGWUASXEDDBFEE-UHFFFAOYSA-N
XLogP5.37
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
CID 86618346
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
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4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 22327300
2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]-N,N,2-trimethylpropanamide
CID 20827654
4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10096486
4-chloro-N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10386667
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-chloro-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 177311382
4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 24994499
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-(4-chloro-2-imidazo[4,5-c]pyridin-1-ylphenyl)benzenesulfonamide
CID 25134925
4-acetyl-N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10387892

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide (CID 10094915) is 4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide is Cc1cnccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is HGWUASXEDDBFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-15-14-25-12-11-19(15)22(27)20-13-17(24)7-10-21(20)26-30(28,29)18-8-5-16(6-9-18)23(2,3)4/h5-14,26H,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 442.97 g/mol, XLogP of 5.37, 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-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10094915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).