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

C19H19F3N4O7S — CID 135711171

IUPAC[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOCC(=O)Nc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1/N=C(\N)NC(=O)OC
InChIInChI=1S/C19H19F3N4O7S/c1-31-10-16(27)24-14-7-6-12(9-15(14)25-17(23)26-18(28)32-2)33-34(29,30)13-5-3-4-11(8-13)19(20,21)22/h3-9H,10H2,1-2H3,(H,24,27)(H3,23,25,26,28)
InChIKeyMRGHYNUEFMFXHF-UHFFFAOYSA-N
MW504.44 g/mol
LogP2.36
Rot. Bonds7

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

[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 135711171) has the molecular formula C19H19F3N4O7S and a molecular weight of 504.44 g/mol. Its IUPAC name is [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID135711171
Molecular FormulaC19H19F3N4O7S
Molecular Weight504.44 g/mol
Exact Mass504.09
IUPAC Name[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOCC(=O)Nc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1/N=C(\N)NC(=O)OC
InChIInChI=1S/C19H19F3N4O7S/c1-31-10-16(27)24-14-7-6-12(9-15(14)25-17(23)26-18(28)32-2)33-34(29,30)13-5-3-4-11(8-13)19(20,21)22/h3-9H,10H2,1-2H3,(H,24,27)(H3,23,25,26,28)
InChIKeyMRGHYNUEFMFXHF-UHFFFAOYSA-N
XLogP2.36
TPSA158.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 52.36
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'}

Analyze [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate with MolForge

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Related Compounds

[3-(trifluoromethyl)phenyl] 3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]benzenesulfonate
CID 135711204
[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
[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate
CID 135711176
[5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate
CID 135984094
[3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5019157
[2-(2-acetylanilino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2601036
[5-[(N'-benzyl-N-methoxycarbonylcarbamimidoyl)amino]-2-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate
CID 88786539
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775380
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4684038
[3-[[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775543
(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate
CID 31481311

Frequently Asked Questions

What is the IUPAC name of [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 135711171) is [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate is COCC(=O)Nc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1/N=C(\N)NC(=O)OC.
What is the InChIKey of [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is MRGHYNUEFMFXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O7S/c1-31-10-16(27)24-14-7-6-12(9-15(14)25-17(23)26-18(28)32-2)33-34(29,30)13-5-3-4-11(8-13)19(20,21)22/h3-9H,10H2,1-2H3,(H,24,27)(H3,23,25,26,28).
What are the key properties of [3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 504.44 g/mol, XLogP of 2.36, 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] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 135711171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).