2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

C25H30Cl2N4O5S — CID 69320699

About 2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69320699) has the molecular formula C25H30Cl2N4O5S and a molecular weight of 569.51 g/mol. Its IUPAC name is 2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• PubChem CID: 69320699
• Molecular Formula: C25H30Cl2N4O5S
• Molecular Weight: 569.51 g/mol
• Exact Mass: 568.13
• IUPAC Name: 2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• SMILES: Cc1cc(S(=O)(=O)CNCCCCC(=O)N(C)Cc2ccc(C3=NCCN3C(=O)O)cc2)c(Cl)cc1Cl
• InChI: InChI=1S/C25H30Cl2N4O5S/c1-17-13-22(21(27)14-20(17)26)37(35,36)16-28-10-4-3-5-23(32)30(2)15-18-6-8-19(9-7-18)24-29-11-12-31(24)25(33)34/h6-9,13-14,28H,3-5,10-12,15-16H2,1-2H3,(H,33,34)
• InChIKey: NRUKKPSPCULEFH-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The IUPAC name of 2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69320699) is 2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

What is the SMILES notation for 2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The canonical SMILES for 2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is Cc1cc(S(=O)(=O)CNCCCCC(=O)N(C)Cc2ccc(C3=NCCN3C(=O)O)cc2)c(Cl)cc1Cl.

What is the InChIKey of 2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The InChIKey is NRUKKPSPCULEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O5S/c1-17-13-22(21(27)14-20(17)26)37(35,36)16-28-10-4-3-5-23(32)30(2)15-18-6-8-19(9-7-18)24-29-11-12-31(24)25(33)34/h6-9,13-14,28H,3-5,10-12,15-16H2,1-2H3,(H,33,34).

What are the key properties of 2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 569.51 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69320699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).