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

C16H11Cl2F3N2O4S — CID 54144992

IUPAC[4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCN(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)Cl
InChIInChI=1S/C16H11Cl2F3N2O4S/c1-23(15(18)24)22-14(10-2-6-12(17)7-3-10)11-4-8-13(9-5-11)27-28(25,26)16(19,20)21/h2-9H,1H3
InChIKeyODSRMWAXYUGTAE-UHFFFAOYSA-N
MW455.24 g/mol
LogP4.61
Rot. Bonds5

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

[4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate (PubChem CID 54144992) has the molecular formula C16H11Cl2F3N2O4S and a molecular weight of 455.24 g/mol. Its IUPAC name is [4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
PubChem CID54144992
Molecular FormulaC16H11Cl2F3N2O4S
Molecular Weight455.24 g/mol
Exact Mass453.98
IUPAC Name[4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCN(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)Cl
InChIInChI=1S/C16H11Cl2F3N2O4S/c1-23(15(18)24)22-14(10-2-6-12(17)7-3-10)11-4-8-13(9-5-11)27-28(25,26)16(19,20)21/h2-9H,1H3
InChIKeyODSRMWAXYUGTAE-UHFFFAOYSA-N
XLogP4.61
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.24
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate (CID 54144992) is [4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate is CN(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)Cl.
What is the InChIKey of [4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is ODSRMWAXYUGTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O4S/c1-23(15(18)24)22-14(10-2-6-12(17)7-3-10)11-4-8-13(9-5-11)27-28(25,26)16(19,20)21/h2-9H,1H3.
What are the key properties of [4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate?
[4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 455.24 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[carbonochloridoyl(methyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 54144992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).