[4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine

C37H34Cl2F6N6O10S2 — CID 172963008

IUPAC[4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine
SMILESCC(=O)C(=O)N/N=C(/c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.CCN.CCNC(=O)C(=O)N/N=C(/c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H15ClF3N3O5S.C17H12ClF3N2O5S.C2H7N/c1-2-23-16(26)17(27)25-24-15(11-3-7-13(19)8-4-11)12-5-9-14(10-6-12)30-31(28,29)18(20,21)22;1-10(24)16(25)23-22-15(11-2-6-13(18)7-3-11)12-4-8-14(9-5-12)28-29(26,27)17(19,20)21;1-2-3/h3-10H,2H2,1H3,(H,23,26)(H,25,27);2-9H,1H3,(H,23,25);2-3H2,1H3/b24-15-;22-15-;
InChIKeyASNVUAAUHCUGSR-ATWTVZSISA-N
MW971.74 g/mol
LogP5.56
Rot. Bonds12

About [4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine

[4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine (PubChem CID 172963008) has the molecular formula C37H34Cl2F6N6O10S2 and a molecular weight of 971.74 g/mol. Its IUPAC name is [4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine.

Molecular Properties

Compound Name[4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine
PubChem CID172963008
Molecular FormulaC37H34Cl2F6N6O10S2
Molecular Weight971.74 g/mol
Exact Mass970.11
IUPAC Name[4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine
SMILESCC(=O)C(=O)N/N=C(/c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.CCN.CCNC(=O)C(=O)N/N=C(/c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H15ClF3N3O5S.C17H12ClF3N2O5S.C2H7N/c1-2-23-16(26)17(27)25-24-15(11-3-7-13(19)8-4-11)12-5-9-14(10-6-12)30-31(28,29)18(20,21)22;1-10(24)16(25)23-22-15(11-2-6-13(18)7-3-11)12-4-8-14(9-5-12)28-29(26,27)17(19,20)21;1-2-3/h3-10H,2H2,1H3,(H,23,26)(H,25,27);2-9H,1H3,(H,23,25);2-3H2,1H3/b24-15-;22-15-;
InChIKeyASNVUAAUHCUGSR-ATWTVZSISA-N
XLogP5.56
TPSA241.85 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.74
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine with MolForge

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Related Compounds

butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate
CID 139759334
[4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 57235019
[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 134121609
[4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 54107050
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 139763669
[4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate
CID 139990964
[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 11363822
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate
CID 139790371
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 10789614
N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
CID 23627142

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine?
The IUPAC name of [4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine (CID 172963008) is [4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine.
What is the SMILES notation for [4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine?
The canonical SMILES for [4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine is CC(=O)C(=O)N/N=C(/c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.CCN.CCNC(=O)C(=O)N/N=C(/c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine?
The InChIKey is ASNVUAAUHCUGSR-ATWTVZSISA-N. The full InChI is InChI=1S/C18H15ClF3N3O5S.C17H12ClF3N2O5S.C2H7N/c1-2-23-16(26)17(27)25-24-15(11-3-7-13(19)8-4-11)12-5-9-14(10-6-12)30-31(28,29)18(20,21)22;1-10(24)16(25)23-22-15(11-2-6-13(18)7-3-11)12-4-8-14(9-5-12)28-29(26,27)17(19,20)21;1-2-3/h3-10H,2H2,1H3,(H,23,26)(H,25,27);2-9H,1H3,(H,23,25);2-3H2,1H3/b24-15-;22-15-;.
What are the key properties of [4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine?
[4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine has a molecular weight of 971.74 g/mol, XLogP of 5.56, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine is sourced from PubChem (CID 172963008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).