tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

C27H32ClFN4O5S — CID 91118913

About tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 91118913) has the molecular formula C27H32ClFN4O5S and a molecular weight of 579.09 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
• PubChem CID: 91118913
• Molecular Formula: C27H32ClFN4O5S
• Molecular Weight: 579.09 g/mol
• Exact Mass: 578.18
• IUPAC Name: tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
• SMILES: CN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)C=CCN(C)S(=O)(=O)c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H32ClFN4O5S/c1-27(2,3)38-26(35)33-16-14-30-25(33)20-10-8-19(9-11-20)18-31(4)24(34)7-6-15-32(5)39(36,37)23-13-12-21(29)17-22(23)28/h6-13,17H,14-16,18H2,1-5H3
• InChIKey: KBCZTXDLFXIRBD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 99.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.09
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 91118913) is tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is CN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)C=CCN(C)S(=O)(=O)c1ccc(F)cc1Cl.

What is the InChIKey of tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The InChIKey is KBCZTXDLFXIRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O5S/c1-27(2,3)38-26(35)33-16-14-30-25(33)20-10-8-19(9-11-20)18-31(4)24(34)7-6-15-32(5)39(36,37)23-13-12-21(29)17-22(23)28/h6-13,17H,14-16,18H2,1-5H3.

What are the key properties of tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 579.09 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 91118913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).