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

C29H27Cl2N5O4S — CID 18782270

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

N-(3-carbamimidoylphenyl)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 18782270) has the molecular formula C29H27Cl2N5O4S and a molecular weight of 612.54 g/mol. Its IUPAC name is N-(3-carbamimidoylphenyl)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-carbamimidoylphenyl)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 18782270
• Molecular Formula: C29H27Cl2N5O4S
• Molecular Weight: 612.54 g/mol
• Exact Mass: 611.12
• IUPAC Name: N-(3-carbamimidoylphenyl)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)c1
• InChI: InChI=1S/C29H27Cl2N5O4S/c1-17-10-11-18-5-3-9-24(27(18)34-17)40-16-21-22(30)12-13-25(26(21)31)41(38,39)36-14-4-8-23(36)29(37)35-20-7-2-6-19(15-20)28(32)33/h2-3,5-7,9-13,15,23H,4,8,14,16H2,1H3,(H3,32,33)(H,35,37)
• InChIKey: NNTUWTKWFGLWHA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 138.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.54
LogP ≤ 5	5.50
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-(3-carbamimidoylphenyl)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of N-(3-carbamimidoylphenyl)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (CID 18782270) is N-(3-carbamimidoylphenyl)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

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

The canonical SMILES for N-(3-carbamimidoylphenyl)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)c1.

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

The InChIKey is NNTUWTKWFGLWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O4S/c1-17-10-11-18-5-3-9-24(27(18)34-17)40-16-21-22(30)12-13-25(26(21)31)41(38,39)36-14-4-8-23(36)29(37)35-20-7-2-6-19(15-20)28(32)33/h2-3,5-7,9-13,15,23H,4,8,14,16H2,1H3,(H3,32,33)(H,35,37).

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

N-(3-carbamimidoylphenyl)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 612.54 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-carbamimidoylphenyl)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 18782270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).