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

C22H28Cl2N4O5S — CID 11168561

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

methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoate (PubChem CID 11168561) has the molecular formula C22H28Cl2N4O5S and a molecular weight of 531.46 g/mol. Its IUPAC name is methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoate
• PubChem CID: 11168561
• Molecular Formula: C22H28Cl2N4O5S
• Molecular Weight: 531.46 g/mol
• Exact Mass: 530.12
• IUPAC Name: methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoate
• SMILES: COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NS(=O)(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C22H28Cl2N4O5S/c1-13(2)28(14(3)4)34(31,32)27-19(22(30)33-5)10-15-6-8-16(9-7-15)26-21(29)20-17(23)11-25-12-18(20)24/h6-9,11-14,19,27H,10H2,1-5H3,(H,26,29)
• InChIKey: FMRWRAHNOFVVSJ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoate (CID 11168561) is methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoate.

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

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

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

The InChIKey is FMRWRAHNOFVVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O5S/c1-13(2)28(14(3)4)34(31,32)27-19(22(30)33-5)10-15-6-8-16(9-7-15)26-21(29)20-17(23)11-25-12-18(20)24/h6-9,11-14,19,27H,10H2,1-5H3,(H,26,29).

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

methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoate has a molecular weight of 531.46 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoate is sourced from PubChem (CID 11168561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).