[4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate

C31H39N5O6S — CID 173238092

About [4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate

[4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate (PubChem CID 173238092) has the molecular formula C31H39N5O6S and a molecular weight of 609.75 g/mol. Its IUPAC name is [4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate
• PubChem CID: 173238092
• Molecular Formula: C31H39N5O6S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.26
• IUPAC Name: [4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)N(CC)CC)c1cccc(CN(C(=O)Oc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(C)C)c1
• InChI: InChI=1S/C31H39N5O6S/c1-6-35(7-2)22(5)41-30(37)34-29(32)25-12-10-11-23(19-25)20-36(21(3)4)31(38)42-26-17-15-24(16-18-26)27-13-8-9-14-28(27)43(33,39)40/h8-19,21-22H,6-7,20H2,1-5H3,(H2,32,34,37)(H2,33,39,40)
• InChIKey: HSNKJJJGFWMLCL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 155.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate?

The IUPAC name of [4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate (CID 173238092) is [4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate.

What is the SMILES notation for [4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate?

The canonical SMILES for [4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate is [H]/N=C(\NC(=O)OC(C)N(CC)CC)c1cccc(CN(C(=O)Oc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(C)C)c1.

What is the InChIKey of [4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate?

The InChIKey is HSNKJJJGFWMLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6S/c1-6-35(7-2)22(5)41-30(37)34-29(32)25-12-10-11-23(19-25)20-36(21(3)4)31(38)42-26-17-15-24(16-18-26)27-13-8-9-14-28(27)43(33,39)40/h8-19,21-22H,6-7,20H2,1-5H3,(H2,32,34,37)(H2,33,39,40).

What are the key properties of [4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate?

[4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 609.75 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 173238092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).