ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride

C25H26ClN5O4S — CID 23302429

IUPACethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3ccc(NS(=O)(=O)c4ccccc4)cc3n2CC(=O)OCC)cc1
InChIInChI=1S/C25H25N5O4S.ClH/c1-2-34-24(31)16-30-22-15-19(29-35(32,33)20-6-4-3-5-7-20)12-13-21(22)28-23(30)14-17-8-10-18(11-9-17)25(26)27;/h3-13,15,29H,2,14,16H2,1H3,(H3,26,27);1H
InChIKeyRWSNSSBKDBDCQS-UHFFFAOYSA-N
MW528.03 g/mol
LogP3.70
Rot. Bonds9

About ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride

ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride (PubChem CID 23302429) has the molecular formula C25H26ClN5O4S and a molecular weight of 528.03 g/mol. Its IUPAC name is ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
PubChem CID23302429
Molecular FormulaC25H26ClN5O4S
Molecular Weight528.03 g/mol
Exact Mass527.14
IUPAC Nameethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3ccc(NS(=O)(=O)c4ccccc4)cc3n2CC(=O)OCC)cc1
InChIInChI=1S/C25H25N5O4S.ClH/c1-2-34-24(31)16-30-22-15-19(29-35(32,33)20-6-4-3-5-7-20)12-13-21(22)28-23(30)14-17-8-10-18(11-9-17)25(26)27;/h3-13,15,29H,2,14,16H2,1H3,(H3,26,27);1H
InChIKeyRWSNSSBKDBDCQS-UHFFFAOYSA-N
XLogP3.70
TPSA140.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride (CID 23302429) is ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3ccc(NS(=O)(=O)c4ccccc4)cc3n2CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride?
The InChIKey is RWSNSSBKDBDCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S.ClH/c1-2-34-24(31)16-30-22-15-19(29-35(32,33)20-6-4-3-5-7-20)12-13-21(22)28-23(30)14-17-8-10-18(11-9-17)25(26)27;/h3-13,15,29H,2,14,16H2,1H3,(H3,26,27);1H.
What are the key properties of ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride?
ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride has a molecular weight of 528.03 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 23302429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).