N-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide

C19H18F3N5O2S — CID 89024491

IUPACN-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide
SMILESC=C/C(=C\C=C(/N)n1ncc(C#N)c1NS(=O)(=O)c1cc(C)cc(C)c1)C(F)(F)F
InChIInChI=1S/C19H18F3N5O2S/c1-4-15(19(20,21)22)5-6-17(24)27-18(14(10-23)11-25-27)26-30(28,29)16-8-12(2)7-13(3)9-16/h4-9,11,26H,1,24H2,2-3H3/b15-5+,17-6+
InChIKeyMRDYWDHEFKRPJG-SYRYSZLJSA-N
MW437.45 g/mol
LogP3.60
Rot. Bonds6

About N-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide

N-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide (PubChem CID 89024491) has the molecular formula C19H18F3N5O2S and a molecular weight of 437.45 g/mol. Its IUPAC name is N-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide
PubChem CID89024491
Molecular FormulaC19H18F3N5O2S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC NameN-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide
SMILESC=C/C(=C\C=C(/N)n1ncc(C#N)c1NS(=O)(=O)c1cc(C)cc(C)c1)C(F)(F)F
InChIInChI=1S/C19H18F3N5O2S/c1-4-15(19(20,21)22)5-6-17(24)27-18(14(10-23)11-25-27)26-30(28,29)16-8-12(2)7-13(3)9-16/h4-9,11,26H,1,24H2,2-3H3/b15-5+,17-6+
InChIKeyMRDYWDHEFKRPJG-SYRYSZLJSA-N
XLogP3.60
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)benzene-1-sulfonamide
CID 5014150
N-[1-(3-cyanopropyl)pyrazol-3-yl]-3-fluoro-5-methylbenzenesulfonamide
CID 75376208
N-[1-(2-cyanoethyl)pyrazol-3-yl]-2,5-difluoro-4-methylbenzenesulfonamide
CID 84587593
N-(2-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 172434559
3-Amino-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile
CID 172437274
3-cyano-N-(2-cyclopentylpyrazol-3-yl)benzenesulfonamide
CID 53624272
N-(4-Cyano-2-ethylpyrazol-3-YL)-1-(3-fluoro-4-methylphenyl)methanesulfonamide
CID 86817931
N-[2-(6-methyl-4,5-dihydrothiepin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 134424792
N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2807659
N-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 17484669
N-(1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 35937348
N-[2-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 39837620

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide (CID 89024491) is N-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide is C=C/C(=C\C=C(/N)n1ncc(C#N)c1NS(=O)(=O)c1cc(C)cc(C)c1)C(F)(F)F.
What is the InChIKey of N-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide?
The InChIKey is MRDYWDHEFKRPJG-SYRYSZLJSA-N. The full InChI is InChI=1S/C19H18F3N5O2S/c1-4-15(19(20,21)22)5-6-17(24)27-18(14(10-23)11-25-27)26-30(28,29)16-8-12(2)7-13(3)9-16/h4-9,11,26H,1,24H2,2-3H3/b15-5+,17-6+.
What are the key properties of N-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide?
N-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide has a molecular weight of 437.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1E,3E)-1-amino-4-(trifluoromethyl)hexa-1,3,5-trienyl]-4-cyanopyrazol-5-yl]-3,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 89024491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).