[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate

C14H10ClF3N2O3S — CID 2799622

IUPAC[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate
SMILESNC(=NOS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10ClF3N2O3S/c15-11-5-7-12(8-6-11)24(21,22)23-20-13(19)9-1-3-10(4-2-9)14(16,17)18/h1-8H,(H2,19,20)
InChIKeyJZJHOHVRPKUUOB-UHFFFAOYSA-N
MW378.76 g/mol
LogP3.38
Rot. Bonds4

About [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate

[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate (PubChem CID 2799622) has the molecular formula C14H10ClF3N2O3S and a molecular weight of 378.76 g/mol. Its IUPAC name is [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate
PubChem CID2799622
Molecular FormulaC14H10ClF3N2O3S
Molecular Weight378.76 g/mol
Exact Mass378.01
IUPAC Name[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate
SMILESNC(=NOS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10ClF3N2O3S/c15-11-5-7-12(8-6-11)24(21,22)23-20-13(19)9-1-3-10(4-2-9)14(16,17)18/h1-8H,(H2,19,20)
InChIKeyJZJHOHVRPKUUOB-UHFFFAOYSA-N
XLogP3.38
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.76
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
CID 42555577
(propan-2-ylideneamino) 4-chlorobenzenesulfonate
CID 155902962
propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate
CID 174116849
2-[(Z)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine
CID 5360955
[(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate
CID 6371364
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate
CID 5348291
azido 4-(trifluoromethyl)benzenesulfonate
CID 151268382
[[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene
CID 158946878
[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate
CID 2799478
[(Z)-[amino-[4-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] acetate
CID 59533943
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
4-chloro-N-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 2730887

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate?
The IUPAC name of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate (CID 2799622) is [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate.
What is the SMILES notation for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate?
The canonical SMILES for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate is NC(=NOS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate?
The InChIKey is JZJHOHVRPKUUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O3S/c15-11-5-7-12(8-6-11)24(21,22)23-20-13(19)9-1-3-10(4-2-9)14(16,17)18/h1-8H,(H2,19,20).
What are the key properties of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate?
[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate has a molecular weight of 378.76 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2799622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).