[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate

C20H21ClN2O5S — CID 54559039

IUPAC[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate
SMILESC=CCN(N=C(c1ccc(Cl)cc1)c1ccc(OS(C)(=O)=O)cc1)C(=O)OCC
InChIInChI=1S/C20H21ClN2O5S/c1-4-14-23(20(24)27-5-2)22-19(15-6-10-17(21)11-7-15)16-8-12-18(13-9-16)28-29(3,25)26/h4,6-13H,1,5,14H2,2-3H3
InChIKeyZPFNQOCYHSUVFV-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.08
Rot. Bonds8

About [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate

[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate (PubChem CID 54559039) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate
PubChem CID54559039
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate
SMILESC=CCN(N=C(c1ccc(Cl)cc1)c1ccc(OS(C)(=O)=O)cc1)C(=O)OCC
InChIInChI=1S/C20H21ClN2O5S/c1-4-14-23(20(24)27-5-2)22-19(15-6-10-17(21)11-7-15)16-8-12-18(13-9-16)28-29(3,25)26/h4,6-13H,1,5,14H2,2-3H3
InChIKeyZPFNQOCYHSUVFV-UHFFFAOYSA-N
XLogP4.08
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate?
The IUPAC name of [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate (CID 54559039) is [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate is C=CCN(N=C(c1ccc(Cl)cc1)c1ccc(OS(C)(=O)=O)cc1)C(=O)OCC.
What is the InChIKey of [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate?
The InChIKey is ZPFNQOCYHSUVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-4-14-23(20(24)27-5-2)22-19(15-6-10-17(21)11-7-15)16-8-12-18(13-9-16)28-29(3,25)26/h4,6-13H,1,5,14H2,2-3H3.
What are the key properties of [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate?
[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate has a molecular weight of 436.92 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate is sourced from PubChem (CID 54559039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).