ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate

C26H27N5O5S — CID 57163032

About ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate

ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate (PubChem CID 57163032) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate
• PubChem CID: 57163032
• Molecular Formula: C26H27N5O5S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.17
• IUPAC Name: ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate
• SMILES: [H]/N=C(\N)c1ccc(C(O)c2nc3cc(N(CC(=O)OCC)S(=O)(=O)c4ccccc4)ccc3n2C)cc1
• InChI: InChI=1S/C26H27N5O5S/c1-3-36-23(32)16-31(37(34,35)20-7-5-4-6-8-20)19-13-14-22-21(15-19)29-26(30(22)2)24(33)17-9-11-18(12-10-17)25(27)28/h4-15,24,33H,3,16H2,1-2H3,(H3,27,28)
• InChIKey: MGKOFKBNHNWIJN-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 151.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate?

The IUPAC name of ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate (CID 57163032) is ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate.

What is the SMILES notation for ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate?

The canonical SMILES for ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate is [H]/N=C(\N)c1ccc(C(O)c2nc3cc(N(CC(=O)OCC)S(=O)(=O)c4ccccc4)ccc3n2C)cc1.

What is the InChIKey of ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate?

The InChIKey is MGKOFKBNHNWIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5S/c1-3-36-23(32)16-31(37(34,35)20-7-5-4-6-8-20)19-13-14-22-21(15-19)29-26(30(22)2)24(33)17-9-11-18(12-10-17)25(27)28/h4-15,24,33H,3,16H2,1-2H3,(H3,27,28).

What are the key properties of ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate?

ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate has a molecular weight of 521.60 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)-hydroxymethyl]-1-methylbenzimidazol-5-yl]amino]acetate is sourced from PubChem (CID 57163032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).