[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate

C21H21ClF3N3O7S2 — CID 54308940

IUPAC[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCCOC(=O)N(C)SN(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C21H21ClF3N3O7S2/c1-4-33-19(29)27(3)36-28(20(30)34-5-2)26-18(14-6-10-16(22)11-7-14)15-8-12-17(13-9-15)35-37(31,32)21(23,24)25/h6-13H,4-5H2,1-3H3
InChIKeySJNJSGMULONNLR-UHFFFAOYSA-N
MW583.99 g/mol
LogP5.43
Rot. Bonds9

About [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate

[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate (PubChem CID 54308940) has the molecular formula C21H21ClF3N3O7S2 and a molecular weight of 583.99 g/mol. Its IUPAC name is [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate
PubChem CID54308940
Molecular FormulaC21H21ClF3N3O7S2
Molecular Weight583.99 g/mol
Exact Mass583.05
IUPAC Name[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCCOC(=O)N(C)SN(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C21H21ClF3N3O7S2/c1-4-33-19(29)27(3)36-28(20(30)34-5-2)26-18(14-6-10-16(22)11-7-14)15-8-12-17(13-9-15)35-37(31,32)21(23,24)25/h6-13H,4-5H2,1-3H3
InChIKeySJNJSGMULONNLR-UHFFFAOYSA-N
XLogP5.43
TPSA114.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.99
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate (CID 54308940) is [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate is CCOC(=O)N(C)SN(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)OCC.
What is the InChIKey of [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is SJNJSGMULONNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O7S2/c1-4-33-19(29)27(3)36-28(20(30)34-5-2)26-18(14-6-10-16(22)11-7-14)15-8-12-17(13-9-15)35-37(31,32)21(23,24)25/h6-13H,4-5H2,1-3H3.
What are the key properties of [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 583.99 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl-[ethoxycarbonyl(methyl)amino]sulfanylamino]carbonimidoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 54308940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).