N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide

C23H22F3N3O2S — CID 54008955

IUPACN-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCC=CC=Cc1ccc(C(F)(F)F)cc1)c1cccc2cnccc12
InChIInChI=1S/C23H22F3N3O2S/c24-23(25,26)20-10-8-18(9-11-20)5-2-1-3-13-27-15-16-29-32(30,31)22-7-4-6-19-17-28-14-12-21(19)22/h1-12,14,17,27,29H,13,15-16H2
InChIKeyKQXWLQZEJLOEMO-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.39
Rot. Bonds9

About N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide

N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 54008955) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID54008955
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC NameN-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCC=CC=Cc1ccc(C(F)(F)F)cc1)c1cccc2cnccc12
InChIInChI=1S/C23H22F3N3O2S/c24-23(25,26)20-10-8-18(9-11-20)5-2-1-3-13-27-15-16-29-32(30,31)22-7-4-6-19-17-28-14-12-21(19)22/h1-12,14,17,27,29H,13,15-16H2
InChIKeyKQXWLQZEJLOEMO-UHFFFAOYSA-N
XLogP4.39
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide
CID 68606940
N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide
CID 54425240
N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide
CID 67860246
N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76534089
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide
CID 15009071
N-[2-(2-chloroethoxy)ethyl]isoquinoline-5-sulfonamide
CID 65033740
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 58816145
N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide
CID 61285120
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide (CID 54008955) is N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCNCC=CC=Cc1ccc(C(F)(F)F)cc1)c1cccc2cnccc12.
What is the InChIKey of N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is KQXWLQZEJLOEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c24-23(25,26)20-10-8-18(9-11-20)5-2-1-3-13-27-15-16-29-32(30,31)22-7-4-6-19-17-28-14-12-21(19)22/h1-12,14,17,27,29H,13,15-16H2.
What are the key properties of N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 461.51 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 54008955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).