[5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate

C25H26N4O7S — CID 88786539

IUPAC[5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate
SMILESCOCC(=O)Nc1ccc(N/C(=N/Cc2ccccc2)NC(=O)OC)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N4O7S/c1-34-17-23(30)28-21-14-13-19(15-22(21)36-37(32,33)20-11-7-4-8-12-20)27-24(29-25(31)35-2)26-16-18-9-5-3-6-10-18/h3-15H,16-17H2,1-2H3,(H,28,30)(H2,26,27,29,31)
InChIKeyCBHNGTGQVJDBLX-UHFFFAOYSA-N
MW526.57 g/mol
LogP3.36
Rot. Bonds9

About [5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate

[5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate (PubChem CID 88786539) has the molecular formula C25H26N4O7S and a molecular weight of 526.57 g/mol. Its IUPAC name is [5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate
PubChem CID88786539
Molecular FormulaC25H26N4O7S
Molecular Weight526.57 g/mol
Exact Mass526.15
IUPAC Name[5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate
SMILESCOCC(=O)Nc1ccc(N/C(=N/Cc2ccccc2)NC(=O)OC)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N4O7S/c1-34-17-23(30)28-21-14-13-19(15-22(21)36-37(32,33)20-11-7-4-8-12-20)27-24(29-25(31)35-2)26-16-18-9-5-3-6-10-18/h3-15H,16-17H2,1-2H3,(H,28,30)(H2,26,27,29,31)
InChIKeyCBHNGTGQVJDBLX-UHFFFAOYSA-N
XLogP3.36
TPSA144.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate
CID 135711184
phenyl 3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]benzenesulfonate
CID 135711164
[5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate
CID 135984094
2-methoxy-N-[2-methoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 169370245
2-[[N'-benzyl-N-(3,4-dimethoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110044761
2-methoxy-N-[3-(methylsulfamoyl)phenyl]acetamide
CID 47175857
[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 135711171
1-benzyl-N-[3-methoxy-4-[(2-methoxyacetyl)amino]phenyl]piperidine-2-carboxamide
CID 131910005
[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate
CID 135711176
2-(3-fluorophenyl)-N-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]acetamide
CID 131926451
N-benzyl-2-[(2-methoxyacetyl)amino]-N-methylbenzamide
CID 17311924
[4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate
CID 142536499

Frequently Asked Questions

What is the IUPAC name of [5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate?
The IUPAC name of [5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate (CID 88786539) is [5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate.
What is the SMILES notation for [5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate?
The canonical SMILES for [5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate is COCC(=O)Nc1ccc(N/C(=N/Cc2ccccc2)NC(=O)OC)cc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate?
The InChIKey is CBHNGTGQVJDBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O7S/c1-34-17-23(30)28-21-14-13-19(15-22(21)36-37(32,33)20-11-7-4-8-12-20)27-24(29-25(31)35-2)26-16-18-9-5-3-6-10-18/h3-15H,16-17H2,1-2H3,(H,28,30)(H2,26,27,29,31).
What are the key properties of [5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate?
[5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate has a molecular weight of 526.57 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate is sourced from PubChem (CID 88786539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).