3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide

C17H11F3N4O3S2 — CID 87944665

IUPAC3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2nc3c(ccc4cnccc43)s2)c1
InChIInChI=1S/C17H11F3N4O3S2/c18-17(19,20)27-13-3-2-10(29(21,25)26)7-12(13)23-16-24-15-11-5-6-22-8-9(11)1-4-14(15)28-16/h1-8H,(H,23,24)(H2,21,25,26)
InChIKeyAVWSWFWKFYSMFU-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.13
Rot. Bonds4

About 3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide

3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 87944665) has the molecular formula C17H11F3N4O3S2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID87944665
Molecular FormulaC17H11F3N4O3S2
Molecular Weight440.43 g/mol
Exact Mass440.02
IUPAC Name3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2nc3c(ccc4cnccc43)s2)c1
InChIInChI=1S/C17H11F3N4O3S2/c18-17(19,20)27-13-3-2-10(29(21,25)26)7-12(13)23-16-24-15-11-5-6-22-8-9(11)1-4-14(15)28-16/h1-8H,(H,23,24)(H2,21,25,26)
InChIKeyAVWSWFWKFYSMFU-UHFFFAOYSA-N
XLogP4.13
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide (CID 87944665) is 3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide is NS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2nc3c(ccc4cnccc43)s2)c1.
What is the InChIKey of 3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is AVWSWFWKFYSMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O3S2/c18-17(19,20)27-13-3-2-10(29(21,25)26)7-12(13)23-16-24-15-11-5-6-22-8-9(11)1-4-14(15)28-16/h1-8H,(H,23,24)(H2,21,25,26).
What are the key properties of 3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide?
3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 440.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 87944665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).