[(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate

C18H17F3N2O3S — CID 172963344

IUPAC[(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
SMILESC/N=C(\C)c1cccc(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3S/c1-12-7-9-16(10-8-12)27(24,25)26-23-17(18(19,20)21)15-6-4-5-14(11-15)13(2)22-3/h4-11H,1-3H3/b22-13+,23-17-
InChIKeyDLQLWZDZSVHYJT-WMNOFMDASA-N
MW398.41 g/mol
LogP4.11
Rot. Bonds5

About [(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate

[(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 172963344) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is [(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
PubChem CID172963344
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name[(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
SMILESC/N=C(\C)c1cccc(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3S/c1-12-7-9-16(10-8-12)27(24,25)26-23-17(18(19,20)21)15-6-4-5-14(11-15)13(2)22-3/h4-11H,1-3H3/b22-13+,23-17-
InChIKeyDLQLWZDZSVHYJT-WMNOFMDASA-N
XLogP4.11
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate
CID 86161480
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate
CID 134520723
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 20811096
[1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate
CID 72519095
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
CID 59115205
[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate
CID 175160846
[(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
CID 140521128
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 20811040
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
[(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate
CID 90857301
[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
CID 87526373

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate (CID 172963344) is [(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate is C/N=C(\C)c1cccc(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1.
What is the InChIKey of [(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is DLQLWZDZSVHYJT-WMNOFMDASA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c1-12-7-9-16(10-8-12)27(24,25)26-23-17(18(19,20)21)15-6-4-5-14(11-15)13(2)22-3/h4-11H,1-3H3/b22-13+,23-17-.
What are the key properties of [(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate?
[(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 398.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 172963344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).