N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide

C32H39ClN4O4S — CID 3625111

About N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide

N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide (PubChem CID 3625111) has the molecular formula C32H39ClN4O4S and a molecular weight of 611.21 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide
• PubChem CID: 3625111
• Molecular Formula: C32H39ClN4O4S
• Molecular Weight: 611.21 g/mol
• Exact Mass: 610.24
• IUPAC Name: N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide
• SMILES: CCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)S(=O)(=O)c1cccc2cccnc12
• InChI: InChI=1S/C32H39ClN4O4S/c1-4-41-20-10-19-37(42(39,40)30-16-7-12-26-13-8-17-34-32(26)30)24-31(38)36(21-25(2)3)23-28-14-9-18-35(28)22-27-11-5-6-15-29(27)33/h5-9,11-18,25H,4,10,19-24H2,1-3H3
• InChIKey: PHBVNTKPOJDNTK-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 84.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.21
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
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 N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide?

The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide (CID 3625111) is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide?

The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide is CCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)S(=O)(=O)c1cccc2cccnc12.

What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide?

The InChIKey is PHBVNTKPOJDNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O4S/c1-4-41-20-10-19-37(42(39,40)30-16-7-12-26-13-8-17-34-32(26)30)24-31(38)36(21-25(2)3)23-28-14-9-18-35(28)22-27-11-5-6-15-29(27)33/h5-9,11-18,25H,4,10,19-24H2,1-3H3.

What are the key properties of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide?

N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide has a molecular weight of 611.21 g/mol, XLogP of 5.84, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 3625111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).