N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C22H17F4N5O2S2 — CID 71736738

IUPACN-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-n2ccnc2)C1
InChIInChI=1S/C22H17F4N5O2S2/c23-20-11-28-21(34-20)29-35(32,33)31-8-6-16-14(12-31)2-1-3-17(16)18-5-4-15(22(24,25)26)10-19(18)30-9-7-27-13-30/h1-5,7,9-11,13H,6,8,12H2,(H,28,29)
InChIKeyNPFHACFATXIJEM-UHFFFAOYSA-N
MW523.54 g/mol
LogP4.87
Rot. Bonds5

About N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 71736738) has the molecular formula C22H17F4N5O2S2 and a molecular weight of 523.54 g/mol. Its IUPAC name is N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID71736738
Molecular FormulaC22H17F4N5O2S2
Molecular Weight523.54 g/mol
Exact Mass523.08
IUPAC NameN-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-n2ccnc2)C1
InChIInChI=1S/C22H17F4N5O2S2/c23-20-11-28-21(34-20)29-35(32,33)31-8-6-16-14(12-31)2-1-3-17(16)18-5-4-15(22(24,25)26)10-19(18)30-9-7-27-13-30/h1-5,7,9-11,13H,6,8,12H2,(H,28,29)
InChIKeyNPFHACFATXIJEM-UHFFFAOYSA-N
XLogP4.87
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 71736738) is N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=S(=O)(Nc1ncc(F)s1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-n2ccnc2)C1.
What is the InChIKey of N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is NPFHACFATXIJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O2S2/c23-20-11-28-21(34-20)29-35(32,33)31-8-6-16-14(12-31)2-1-3-17(16)18-5-4-15(22(24,25)26)10-19(18)30-9-7-27-13-30/h1-5,7,9-11,13H,6,8,12H2,(H,28,29).
What are the key properties of N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 523.54 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 71736738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).