[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate

C18H20N4O7S — CID 135711184

IUPAC[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate
SMILESCOCC(=O)Nc1ccc(OS(=O)(=O)c2ccccc2)cc1/N=C(\N)NC(=O)OC
InChIInChI=1S/C18H20N4O7S/c1-27-11-16(23)20-14-9-8-12(10-15(14)21-17(19)22-18(24)28-2)29-30(25,26)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,23)(H3,19,21,22,24)
InChIKeyYUYMYANYNVLLBW-UHFFFAOYSA-N
MW436.45 g/mol
LogP1.34
Rot. Bonds7

About [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate

[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate (PubChem CID 135711184) has the molecular formula C18H20N4O7S and a molecular weight of 436.45 g/mol. Its IUPAC name is [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate
PubChem CID135711184
Molecular FormulaC18H20N4O7S
Molecular Weight436.45 g/mol
Exact Mass436.11
IUPAC Name[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate
SMILESCOCC(=O)Nc1ccc(OS(=O)(=O)c2ccccc2)cc1/N=C(\N)NC(=O)OC
InChIInChI=1S/C18H20N4O7S/c1-27-11-16(23)20-14-9-8-12(10-15(14)21-17(19)22-18(24)28-2)29-30(25,26)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,23)(H3,19,21,22,24)
InChIKeyYUYMYANYNVLLBW-UHFFFAOYSA-N
XLogP1.34
TPSA158.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.34
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

phenyl 3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]benzenesulfonate
CID 135711164
[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate
CID 135711176
[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 135711171
[5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate
CID 135984094
N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-methoxyphenyl]-2-methoxyacetamide
CID 168602319
[5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate
CID 88786539
[3-(benzylamino)-4-propanoylphenyl] benzenesulfonate
CID 174559571
2-methoxy-N-(4-methoxy-2-methylphenyl)acetamide
CID 62948733
5-hydroxy-2-[(2-methoxyacetyl)amino]benzoic acid
CID 61405856
2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid
CID 163642514
2-methoxy-N-[3-(methylsulfamoyl)phenyl]acetamide
CID 47175857
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate
CID 5194053

Frequently Asked Questions

What is the IUPAC name of [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate?
The IUPAC name of [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate (CID 135711184) is [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate?
The canonical SMILES for [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate is COCC(=O)Nc1ccc(OS(=O)(=O)c2ccccc2)cc1/N=C(\N)NC(=O)OC.
What is the InChIKey of [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate?
The InChIKey is YUYMYANYNVLLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O7S/c1-27-11-16(23)20-14-9-8-12(10-15(14)21-17(19)22-18(24)28-2)29-30(25,26)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,23)(H3,19,21,22,24).
What are the key properties of [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate?
[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate has a molecular weight of 436.45 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate is sourced from PubChem (CID 135711184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).