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

C23H23ClN2O3S2 — CID 10096486

IUPAC4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide
SMILESCSc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccn1
InChIInChI=1S/C23H23ClN2O3S2/c1-23(2,3)16-5-8-18(9-6-16)31(28,29)26-20-10-7-17(24)14-19(20)22(27)15-11-12-25-21(13-15)30-4/h5-14,26H,1-4H3
InChIKeyHXHMYYGSMXXGJS-UHFFFAOYSA-N
MW475.04 g/mol
LogP5.79
Rot. Bonds6

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

4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide (PubChem CID 10096486) has the molecular formula C23H23ClN2O3S2 and a molecular weight of 475.04 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide
PubChem CID10096486
Molecular FormulaC23H23ClN2O3S2
Molecular Weight475.04 g/mol
Exact Mass474.08
IUPAC Name4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide
SMILESCSc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccn1
InChIInChI=1S/C23H23ClN2O3S2/c1-23(2,3)16-5-8-18(9-6-16)31(28,29)26-20-10-7-17(24)14-19(20)22(27)15-11-12-25-21(13-15)30-4/h5-14,26H,1-4H3
InChIKeyHXHMYYGSMXXGJS-UHFFFAOYSA-N
XLogP5.79
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', '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
2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]-N,N,2-trimethylpropanamide
CID 20827654
4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10094915
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 177311382
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-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 22327300
[2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone
CID 88856971
4-chloro-N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10386667
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
4-acetyl-N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10387892
N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide
CID 88856886

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide (CID 10096486) is 4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide is CSc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccn1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is HXHMYYGSMXXGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S2/c1-23(2,3)16-5-8-18(9-6-16)31(28,29)26-20-10-7-17(24)14-19(20)22(27)15-11-12-25-21(13-15)30-4/h5-14,26H,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 475.04 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10096486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).