2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide

C30H31N7O3S — CID 178032378

About 2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide

2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide (PubChem CID 178032378) has the molecular formula C30H31N7O3S and a molecular weight of 569.69 g/mol. Its IUPAC name is 2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
• PubChem CID: 178032378
• Molecular Formula: C30H31N7O3S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.22
• IUPAC Name: 2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
• SMILES: [H]N=[S@](=O)(c1ccc2nccc(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C)c2c1)c1ncccc1N
• InChI: InChI=1S/C30H31N7O3S/c1-19-14-20(15-28(38)36-21-17-35-37(18-21)30(2,3)4)7-10-26(19)40-27-11-13-33-25-9-8-22(16-23(25)27)41(32,39)29-24(31)6-5-12-34-29/h5-14,16-18,32H,15,31H2,1-4H3,(H,36,38)/t41-/m0/s1
• InChIKey: WHRVLAKASGPHDP-RWYGWLOXSA-N
• XLogP: 5.91
• TPSA: 148.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?

The IUPAC name of 2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide (CID 178032378) is 2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide.

What is the SMILES notation for 2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?

The canonical SMILES for 2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide is [H]N=[S@](=O)(c1ccc2nccc(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C)c2c1)c1ncccc1N.

What is the InChIKey of 2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?

The InChIKey is WHRVLAKASGPHDP-RWYGWLOXSA-N. The full InChI is InChI=1S/C30H31N7O3S/c1-19-14-20(15-28(38)36-21-17-35-37(18-21)30(2,3)4)7-10-26(19)40-27-11-13-33-25-9-8-22(16-23(25)27)41(32,39)29-24(31)6-5-12-34-29/h5-14,16-18,32H,15,31H2,1-4H3,(H,36,38)/t41-/m0/s1.

What are the key properties of 2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?

2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide has a molecular weight of 569.69 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide is sourced from PubChem (CID 178032378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).