[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate

C19H18ClN3O5S — CID 54458381

IUPAC[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate
SMILESCCOC(=O)N(CC#N)N=C(c1ccc(Cl)cc1)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C19H18ClN3O5S/c1-3-27-19(24)23(13-12-21)22-18(14-4-8-16(20)9-5-14)15-6-10-17(11-7-15)28-29(2,25)26/h4-11H,3,13H2,1-2H3
InChIKeyWZVHPWGDBZYMQB-UHFFFAOYSA-N
MW435.89 g/mol
LogP3.41
Rot. Bonds7

About [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate

[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate (PubChem CID 54458381) has the molecular formula C19H18ClN3O5S and a molecular weight of 435.89 g/mol. Its IUPAC name is [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate
PubChem CID54458381
Molecular FormulaC19H18ClN3O5S
Molecular Weight435.89 g/mol
Exact Mass435.07
IUPAC Name[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate
SMILESCCOC(=O)N(CC#N)N=C(c1ccc(Cl)cc1)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C19H18ClN3O5S/c1-3-27-19(24)23(13-12-21)22-18(14-4-8-16(20)9-5-14)15-6-10-17(11-7-15)28-29(2,25)26/h4-11H,3,13H2,1-2H3
InChIKeyWZVHPWGDBZYMQB-UHFFFAOYSA-N
XLogP3.41
TPSA109.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate?
The IUPAC name of [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate (CID 54458381) is [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate is CCOC(=O)N(CC#N)N=C(c1ccc(Cl)cc1)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate?
The InChIKey is WZVHPWGDBZYMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S/c1-3-27-19(24)23(13-12-21)22-18(14-4-8-16(20)9-5-14)15-6-10-17(11-7-15)28-29(2,25)26/h4-11H,3,13H2,1-2H3.
What are the key properties of [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate?
[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate has a molecular weight of 435.89 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate is sourced from PubChem (CID 54458381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).