ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride

C29H32ClN5O6S — CID 23302431

IUPACethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)OCC)S(=O)(=O)c4ccccc4)ccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C29H31N5O6S.ClH/c1-3-39-27(35)18-33-25-15-14-22(17-24(25)32-26(33)16-20-10-12-21(13-11-20)29(30)31)34(19-28(36)40-4-2)41(37,38)23-8-6-5-7-9-23;/h5-15,17H,3-4,16,18-19H2,1-2H3,(H3,30,31);1H
InChIKeyLHIUJQREPGVLKY-UHFFFAOYSA-N
MW614.12 g/mol
LogP3.65
Rot. Bonds12

About ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride

ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride (PubChem CID 23302431) has the molecular formula C29H32ClN5O6S and a molecular weight of 614.12 g/mol. Its IUPAC name is ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
PubChem CID23302431
Molecular FormulaC29H32ClN5O6S
Molecular Weight614.12 g/mol
Exact Mass613.18
IUPAC Nameethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)OCC)S(=O)(=O)c4ccccc4)ccc3n2CC(=O)OCC)cc1
InChIInChI=1S/C29H31N5O6S.ClH/c1-3-39-27(35)18-33-25-15-14-22(17-24(25)32-26(33)16-20-10-12-21(13-11-20)29(30)31)34(19-28(36)40-4-2)41(37,38)23-8-6-5-7-9-23;/h5-15,17H,3-4,16,18-19H2,1-2H3,(H3,30,31);1H
InChIKeyLHIUJQREPGVLKY-UHFFFAOYSA-N
XLogP3.65
TPSA157.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.12
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride (CID 23302431) is ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)OCC)S(=O)(=O)c4ccccc4)ccc3n2CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride?
The InChIKey is LHIUJQREPGVLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6S.ClH/c1-3-39-27(35)18-33-25-15-14-22(17-24(25)32-26(33)16-20-10-12-21(13-11-20)29(30)31)34(19-28(36)40-4-2)41(37,38)23-8-6-5-7-9-23;/h5-15,17H,3-4,16,18-19H2,1-2H3,(H3,30,31);1H.
What are the key properties of ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride?
ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride has a molecular weight of 614.12 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 23302431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).