4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide

C43H41Cl3N6O7S2 — CID 157262722

IUPAC4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccc(Cl)nc2)cc1.COc1ccc(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C22H22ClN3O4S.C21H19Cl2N3O3S/c1-22(2,3)15-6-8-17(9-7-15)31(28,29)26-18-11-16(23)13-25-20(18)21(27)14-5-10-19(30-4)24-12-14;1-21(2,3)14-5-7-16(8-6-14)30(28,29)26-17-10-15(22)12-25-19(17)20(27)13-4-9-18(23)24-11-13/h5-13,26H,1-4H3;4-12,26H,1-3H3
InChIKeyAXQLVQUQYFSHCU-UHFFFAOYSA-N
MW924.33 g/mol
LogP9.58
Rot. Bonds11

About 4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide

4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide (PubChem CID 157262722) has the molecular formula C43H41Cl3N6O7S2 and a molecular weight of 924.33 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide
PubChem CID157262722
Molecular FormulaC43H41Cl3N6O7S2
Molecular Weight924.33 g/mol
Exact Mass922.15
IUPAC Name4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccc(Cl)nc2)cc1.COc1ccc(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C22H22ClN3O4S.C21H19Cl2N3O3S/c1-22(2,3)15-6-8-17(9-7-15)31(28,29)26-18-11-16(23)13-25-20(18)21(27)14-5-10-19(30-4)24-12-14;1-21(2,3)14-5-7-16(8-6-14)30(28,29)26-17-10-15(22)12-25-19(17)20(27)13-4-9-18(23)24-11-13/h5-13,26H,1-4H3;4-12,26H,1-3H3
InChIKeyAXQLVQUQYFSHCU-UHFFFAOYSA-N
XLogP9.58
TPSA187.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.33
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide (CID 157262722) is 4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccc(Cl)nc2)cc1.COc1ccc(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1.
What is the InChIKey of 4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is AXQLVQUQYFSHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S.C21H19Cl2N3O3S/c1-22(2,3)15-6-8-17(9-7-15)31(28,29)26-18-11-16(23)13-25-20(18)21(27)14-5-10-19(30-4)24-12-14;1-21(2,3)14-5-7-16(8-6-14)30(28,29)26-17-10-15(22)12-25-19(17)20(27)13-4-9-18(23)24-11-13/h5-13,26H,1-4H3;4-12,26H,1-3H3.
What are the key properties of 4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide?
4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 924.33 g/mol, XLogP of 9.58, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-chloro-2-(6-chloropyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide;4-tert-butyl-N-[5-chloro-2-(6-methoxypyridine-3-carbonyl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 157262722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).