(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate

C19H25F4N3O3S — CID 123734422

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate
SMILES[H]/N=C(/N=C(C)/C=C(\CC)N(CC)S(=O)(=O)c1ccc(F)cc1)OC(C)(C)C(F)(F)F
InChIInChI=1S/C19H25F4N3O3S/c1-6-15(12-13(3)25-17(24)29-18(4,5)19(21,22)23)26(7-2)30(27,28)16-10-8-14(20)9-11-16/h8-12,24H,6-7H2,1-5H3/b15-12+,24-17-,25-13?
InChIKeyAABPCRFISBYMMU-QFVLVWEASA-N
MW451.49 g/mol
LogP4.88
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate (PubChem CID 123734422) has the molecular formula C19H25F4N3O3S and a molecular weight of 451.49 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate
PubChem CID123734422
Molecular FormulaC19H25F4N3O3S
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate
SMILES[H]/N=C(/N=C(C)/C=C(\CC)N(CC)S(=O)(=O)c1ccc(F)cc1)OC(C)(C)C(F)(F)F
InChIInChI=1S/C19H25F4N3O3S/c1-6-15(12-13(3)25-17(24)29-18(4,5)19(21,22)23)26(7-2)30(27,28)16-10-8-14(20)9-11-16/h8-12,24H,6-7H2,1-5H3/b15-12+,24-17-,25-13?
InChIKeyAABPCRFISBYMMU-QFVLVWEASA-N
XLogP4.88
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.88
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'}

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid
CID 174875867
tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
CID 10358605
4-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387236
4-fluoro-N-hydroxy-N-methylbenzenesulfonamide
CID 130971080
N-ethyl-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43453699
[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
N-ethyl-4-fluoro-N-propylbenzenesulfonamide
CID 43414951
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 79667940
N-[3-(diethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 102992728
2-[carboxymethyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 705727
4-fluoro-N,N-dihexylbenzenesulfonamide
CID 3650162
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 8705344

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate (CID 123734422) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate is [H]/N=C(/N=C(C)/C=C(\CC)N(CC)S(=O)(=O)c1ccc(F)cc1)OC(C)(C)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate?
The InChIKey is AABPCRFISBYMMU-QFVLVWEASA-N. The full InChI is InChI=1S/C19H25F4N3O3S/c1-6-15(12-13(3)25-17(24)29-18(4,5)19(21,22)23)26(7-2)30(27,28)16-10-8-14(20)9-11-16/h8-12,24H,6-7H2,1-5H3/b15-12+,24-17-,25-13?.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate has a molecular weight of 451.49 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate is sourced from PubChem (CID 123734422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).