1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate

C33H36N6O5S — CID 173238625

About 1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate

1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 173238625) has the molecular formula C33H36N6O5S and a molecular weight of 628.76 g/mol. Its IUPAC name is 1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: 1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate
• PubChem CID: 173238625
• Molecular Formula: C33H36N6O5S
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.25
• IUPAC Name: 1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)c1ccccn1)c1cccc(CN(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(C)CC)c1
• InChI: InChI=1S/C33H36N6O5S/c1-4-22(2)39(32(40)37-27-17-15-25(16-18-27)28-12-5-6-14-30(28)45(35,42)43)21-24-10-9-11-26(20-24)31(34)38-33(41)44-23(3)29-13-7-8-19-36-29/h5-20,22-23H,4,21H2,1-3H3,(H,37,40)(H2,34,38,41)(H2,35,42,43)
• InChIKey: KIMRZCZWZTVBIS-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 167.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate?

The IUPAC name of 1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate (CID 173238625) is 1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate.

What is the SMILES notation for 1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate?

The canonical SMILES for 1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)c1ccccn1)c1cccc(CN(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(C)CC)c1.

What is the InChIKey of 1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate?

The InChIKey is KIMRZCZWZTVBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5S/c1-4-22(2)39(32(40)37-27-17-15-25(16-18-27)28-12-5-6-14-30(28)45(35,42)43)21-24-10-9-11-26(20-24)31(34)38-33(41)44-23(3)29-13-7-8-19-36-29/h5-20,22-23H,4,21H2,1-3H3,(H,37,40)(H2,34,38,41)(H2,35,42,43).

What are the key properties of 1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate?

1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 628.76 g/mol, XLogP of 6.04, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173238625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).