[4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate

C17H14ClF3N2O6S2 — CID 139763669

IUPAC[4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCC(=O)N(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C17H14ClF3N2O6S2/c1-11(24)23(30(2,25)26)22-16(12-3-7-14(18)8-4-12)13-5-9-15(10-6-13)29-31(27,28)17(19,20)21/h3-10H,1-2H3
InChIKeyRCIQEZORIUTJEH-UHFFFAOYSA-N
MW498.89 g/mol
LogP3.13
Rot. Bonds6

About [4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate

[4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate (PubChem CID 139763669) has the molecular formula C17H14ClF3N2O6S2 and a molecular weight of 498.89 g/mol. Its IUPAC name is [4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
PubChem CID139763669
Molecular FormulaC17H14ClF3N2O6S2
Molecular Weight498.89 g/mol
Exact Mass497.99
IUPAC Name[4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCC(=O)N(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C17H14ClF3N2O6S2/c1-11(24)23(30(2,25)26)22-16(12-3-7-14(18)8-4-12)13-5-9-15(10-6-13)29-31(27,28)17(19,20)21/h3-10H,1-2H3
InChIKeyRCIQEZORIUTJEH-UHFFFAOYSA-N
XLogP3.13
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 54107050
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 11363822
[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 134121609
[4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 57235019
butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate
CID 139759334
[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
[4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 56993367
N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
CID 23627142
[4-[C-(4-chlorophenyl)-N-[cyanomethyl(ethoxycarbonyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 54458381
[4-[C-(4-chlorophenyl)-N-[ethoxycarbonyl(prop-2-enyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 54559039

Frequently Asked Questions

What is the IUPAC name of [4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate (CID 139763669) is [4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate is CC(=O)N(N=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)S(C)(=O)=O.
What is the InChIKey of [4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is RCIQEZORIUTJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O6S2/c1-11(24)23(30(2,25)26)22-16(12-3-7-14(18)8-4-12)13-5-9-15(10-6-13)29-31(27,28)17(19,20)21/h3-10H,1-2H3.
What are the key properties of [4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate?
[4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 498.89 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 139763669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).