N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

C32H33Cl2N5O4S — CID 18782249

About N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 18782249) has the molecular formula C32H33Cl2N5O4S and a molecular weight of 654.62 g/mol. Its IUPAC name is N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 18782249
• Molecular Formula: C32H33Cl2N5O4S
• Molecular Weight: 654.62 g/mol
• Exact Mass: 653.16
• IUPAC Name: N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccc4c(C)cc(C)nc34)c2Cl)cc1
• InChI: InChI=1S/C32H33Cl2N5O4S/c1-19-17-20(2)38-30-23(19)5-3-7-27(30)43-18-24-25(33)12-13-28(29(24)34)44(41,42)39-16-4-6-26(39)32(40)37-15-14-21-8-10-22(11-9-21)31(35)36/h3,5,7-13,17,26H,4,6,14-16,18H2,1-2H3,(H3,35,36)(H,37,40)
• InChIKey: UNQTYQGQGQTUKG-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 138.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (CID 18782249) is N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccc4c(C)cc(C)nc34)c2Cl)cc1.

What is the InChIKey of N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The InChIKey is UNQTYQGQGQTUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O4S/c1-19-17-20(2)38-30-23(19)5-3-7-27(30)43-18-24-25(33)12-13-28(29(24)34)44(41,42)39-16-4-6-26(39)32(40)37-15-14-21-8-10-22(11-9-21)31(35)36/h3,5,7-13,17,26H,4,6,14-16,18H2,1-2H3,(H3,35,36)(H,37,40).

What are the key properties of N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 654.62 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 18782249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).