3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid

C28H32ClN3O7S2 — CID 155144078

About 3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid

3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid (PubChem CID 155144078) has the molecular formula C28H32ClN3O7S2 and a molecular weight of 622.17 g/mol. Its IUPAC name is 3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid
• PubChem CID: 155144078
• Molecular Formula: C28H32ClN3O7S2
• Molecular Weight: 622.17 g/mol
• Exact Mass: 621.14
• IUPAC Name: 3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid
• SMILES: Cc1cnccc1-c1cccc(C(C)N(CCCC(=O)NS(=O)(=O)CCC(=O)O)S(=O)(=O)c2cccc(Cl)c2C)c1
• InChI: InChI=1S/C28H32ClN3O7S2/c1-19-18-30-14-12-24(19)23-8-4-7-22(17-23)21(3)32(41(38,39)26-10-5-9-25(29)20(26)2)15-6-11-27(33)31-40(36,37)16-13-28(34)35/h4-5,7-10,12,14,17-18,21H,6,11,13,15-16H2,1-3H3,(H,31,33)(H,34,35)
• InChIKey: QUDPAAUQBKAUHO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 150.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.17
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid?

The IUPAC name of 3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid (CID 155144078) is 3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid.

What is the SMILES notation for 3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid?

The canonical SMILES for 3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid is Cc1cnccc1-c1cccc(C(C)N(CCCC(=O)NS(=O)(=O)CCC(=O)O)S(=O)(=O)c2cccc(Cl)c2C)c1.

What is the InChIKey of 3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid?

The InChIKey is QUDPAAUQBKAUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O7S2/c1-19-18-30-14-12-24(19)23-8-4-7-22(17-23)21(3)32(41(38,39)26-10-5-9-25(29)20(26)2)15-6-11-27(33)31-40(36,37)16-13-28(34)35/h4-5,7-10,12,14,17-18,21H,6,11,13,15-16H2,1-3H3,(H,31,33)(H,34,35).

What are the key properties of 3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid?

3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid has a molecular weight of 622.17 g/mol, XLogP of 4.47, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylsulfamoyl]propanoic acid is sourced from PubChem (CID 155144078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).