N-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C14H12F3N3O3S2 — CID 59432955

IUPACN-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESO=C(N1CCc2ccc(S(=O)(=O)Nc3nccs3)cc2C1)C(F)(F)F
InChIInChI=1S/C14H12F3N3O3S2/c15-14(16,17)12(21)20-5-3-9-1-2-11(7-10(9)8-20)25(22,23)19-13-18-4-6-24-13/h1-2,4,6-7H,3,5,8H2,(H,18,19)
InChIKeyBLUDKPWYPAXPEJ-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.39
Rot. Bonds3

About N-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 59432955) has the molecular formula C14H12F3N3O3S2 and a molecular weight of 391.40 g/mol. Its IUPAC name is N-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID59432955
Molecular FormulaC14H12F3N3O3S2
Molecular Weight391.40 g/mol
Exact Mass391.03
IUPAC NameN-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESO=C(N1CCc2ccc(S(=O)(=O)Nc3nccs3)cc2C1)C(F)(F)F
InChIInChI=1S/C14H12F3N3O3S2/c15-14(16,17)12(21)20-5-3-9-1-2-11(7-10(9)8-20)25(22,23)19-13-18-4-6-24-13/h1-2,4,6-7H,3,5,8H2,(H,18,19)
InChIKeyBLUDKPWYPAXPEJ-UHFFFAOYSA-N
XLogP2.39
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 59432955) is N-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is O=C(N1CCc2ccc(S(=O)(=O)Nc3nccs3)cc2C1)C(F)(F)F.
What is the InChIKey of N-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is BLUDKPWYPAXPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S2/c15-14(16,17)12(21)20-5-3-9-1-2-11(7-10(9)8-20)25(22,23)19-13-18-4-6-24-13/h1-2,4,6-7H,3,5,8H2,(H,18,19).
What are the key properties of N-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 391.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 59432955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).