2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine

C38H38N4O4S — CID 145432552

IUPAC2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine
SMILESCCOc1ccccc1C(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1-c1ccc(C)cc1.CCc1nc2nc(C)cc(C)c2[nH]1
InChIInChI=1S/C28H25NO4S.C10H13N3/c1-3-33-26-12-8-7-11-24(26)28(30)29-34(31,32)27-18-17-23(21-9-5-4-6-10-21)19-25(27)22-15-13-20(2)14-16-22;1-4-8-12-9-6(2)5-7(3)11-10(9)13-8/h4-19H,3H2,1-2H3,(H,29,30);5H,4H2,1-3H3,(H,11,12,13)
InChIKeyMHKHBJWASXVBQH-UHFFFAOYSA-N
MW646.81 g/mol
LogP7.98
Rot. Bonds8

About 2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine

2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine (PubChem CID 145432552) has the molecular formula C38H38N4O4S and a molecular weight of 646.81 g/mol. Its IUPAC name is 2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine
PubChem CID145432552
Molecular FormulaC38H38N4O4S
Molecular Weight646.81 g/mol
Exact Mass646.26
IUPAC Name2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine
SMILESCCOc1ccccc1C(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1-c1ccc(C)cc1.CCc1nc2nc(C)cc(C)c2[nH]1
InChIInChI=1S/C28H25NO4S.C10H13N3/c1-3-33-26-12-8-7-11-24(26)28(30)29-34(31,32)27-18-17-23(21-9-5-4-6-10-21)19-25(27)22-15-13-20(2)14-16-22;1-4-8-12-9-6(2)5-7(3)11-10(9)13-8/h4-19H,3H2,1-2H3,(H,29,30);5H,4H2,1-3H3,(H,11,12,13)
InChIKeyMHKHBJWASXVBQH-UHFFFAOYSA-N
XLogP7.98
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine (CID 145432552) is 2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine is CCOc1ccccc1C(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1-c1ccc(C)cc1.CCc1nc2nc(C)cc(C)c2[nH]1.
What is the InChIKey of 2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine?
The InChIKey is MHKHBJWASXVBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4S.C10H13N3/c1-3-33-26-12-8-7-11-24(26)28(30)29-34(31,32)27-18-17-23(21-9-5-4-6-10-21)19-25(27)22-15-13-20(2)14-16-22;1-4-8-12-9-6(2)5-7(3)11-10(9)13-8/h4-19H,3H2,1-2H3,(H,29,30);5H,4H2,1-3H3,(H,11,12,13).
What are the key properties of 2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine?
2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine has a molecular weight of 646.81 g/mol, XLogP of 7.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[2-(4-methylphenyl)-4-phenylphenyl]sulfonylbenzamide;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 145432552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).