2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride

C29H34Cl2N6O5S — CID 23302903

About 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride

2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride (PubChem CID 23302903) has the molecular formula C29H34Cl2N6O5S and a molecular weight of 649.60 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride
• PubChem CID: 23302903
• Molecular Formula: C29H34Cl2N6O5S
• Molecular Weight: 649.60 g/mol
• Exact Mass: 648.17
• IUPAC Name: 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)O)S(=O)(=O)c4ccccc4)ccc3n2CCN2CCOCC2)cc1
• InChI: InChI=1S/C29H32N6O5S.2ClH/c30-29(31)22-8-6-21(7-9-22)18-27-32-25-19-23(10-11-26(25)34(27)13-12-33-14-16-40-17-15-33)35(20-28(36)37)41(38,39)24-4-2-1-3-5-24;;/h1-11,19H,12-18,20H2,(H3,30,31)(H,36,37);2*1H
• InChIKey: HMHOYEGTGIDPSQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 154.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.60
LogP ≤ 5	3.37
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 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride?

The IUPAC name of 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride (CID 23302903) is 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride.

What is the SMILES notation for 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride?

The canonical SMILES for 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)O)S(=O)(=O)c4ccccc4)ccc3n2CCN2CCOCC2)cc1.

What is the InChIKey of 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride?

The InChIKey is HMHOYEGTGIDPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S.2ClH/c30-29(31)22-8-6-21(7-9-22)18-27-32-25-19-23(10-11-26(25)34(27)13-12-33-14-16-40-17-15-33)35(20-28(36)37)41(38,39)24-4-2-1-3-5-24;;/h1-11,19H,12-18,20H2,(H3,30,31)(H,36,37);2*1H.

What are the key properties of 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride?

2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride has a molecular weight of 649.60 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride is sourced from PubChem (CID 23302903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).