tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

C27H34Cl2N4O5S — CID 91502693

About tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 91502693) has the molecular formula C27H34Cl2N4O5S and a molecular weight of 597.57 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
• PubChem CID: 91502693
• Molecular Formula: C27H34Cl2N4O5S
• Molecular Weight: 597.57 g/mol
• Exact Mass: 596.16
• IUPAC Name: tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
• SMILES: CN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)CCCNCS(=O)(=O)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C27H34Cl2N4O5S/c1-27(2,3)38-26(35)33-16-15-31-25(33)20-12-10-19(11-13-20)17-32(4)23(34)9-6-14-30-18-39(36,37)22-8-5-7-21(28)24(22)29/h5,7-8,10-13,30H,6,9,14-18H2,1-4H3
• InChIKey: QDKINHABGKAENS-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.57
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 91502693) is tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is CN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)CCCNCS(=O)(=O)c1cccc(Cl)c1Cl.

What is the InChIKey of tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The InChIKey is QDKINHABGKAENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N4O5S/c1-27(2,3)38-26(35)33-16-15-31-25(33)20-12-10-19(11-13-20)17-32(4)23(34)9-6-14-30-18-39(36,37)22-8-5-7-21(28)24(22)29/h5,7-8,10-13,30H,6,9,14-18H2,1-4H3.

What are the key properties of tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 597.57 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 91502693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).