3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid

C21H26Cl2N4O5S — CID 11409756

About 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid

3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid (PubChem CID 11409756) has the molecular formula C21H26Cl2N4O5S and a molecular weight of 517.44 g/mol. Its IUPAC name is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid
• PubChem CID: 11409756
• Molecular Formula: C21H26Cl2N4O5S
• Molecular Weight: 517.44 g/mol
• Exact Mass: 516.10
• IUPAC Name: 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid
• SMILES: CC(C)N(C(C)C)S(=O)(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
• InChI: InChI=1S/C21H26Cl2N4O5S/c1-12(2)27(13(3)4)33(31,32)26-18(21(29)30)9-14-5-7-15(8-6-14)25-20(28)19-16(22)10-24-11-17(19)23/h5-8,10-13,18,26H,9H2,1-4H3,(H,25,28)(H,29,30)
• InChIKey: ABEJKWAJDRYRAB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.44
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid?

The IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid (CID 11409756) is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid.

What is the SMILES notation for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid?

The canonical SMILES for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid is CC(C)N(C(C)C)S(=O)(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.

What is the InChIKey of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid?

The InChIKey is ABEJKWAJDRYRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O5S/c1-12(2)27(13(3)4)33(31,32)26-18(21(29)30)9-14-5-7-15(8-6-14)25-20(28)19-16(22)10-24-11-17(19)23/h5-8,10-13,18,26H,9H2,1-4H3,(H,25,28)(H,29,30).

What are the key properties of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid?

3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid has a molecular weight of 517.44 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid is sourced from PubChem (CID 11409756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).