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

C21H17F3N6O2S2 — CID 71736588

IUPAC5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-n2ccnc2)C1
InChIInChI=1S/C21H17F3N6O2S2/c22-21(23,24)15-4-5-18(19(10-15)29-9-7-25-13-29)17-3-1-2-14-11-30(8-6-16(14)17)34(31,32)28-20-26-12-27-33-20/h1-5,7,9-10,12-13H,6,8,11H2,(H,26,27,28)
InChIKeyMYLRVYUECLKROG-UHFFFAOYSA-N
MW506.54 g/mol
LogP4.12
Rot. Bonds5

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

5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 71736588) has the molecular formula C21H17F3N6O2S2 and a molecular weight of 506.54 g/mol. Its IUPAC name is 5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID71736588
Molecular FormulaC21H17F3N6O2S2
Molecular Weight506.54 g/mol
Exact Mass506.08
IUPAC Name5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-n2ccnc2)C1
InChIInChI=1S/C21H17F3N6O2S2/c22-21(23,24)15-4-5-18(19(10-15)29-9-7-25-13-29)17-3-1-2-14-11-30(8-6-16(14)17)34(31,32)28-20-26-12-27-33-20/h1-5,7,9-10,12-13H,6,8,11H2,(H,26,27,28)
InChIKeyMYLRVYUECLKROG-UHFFFAOYSA-N
XLogP4.12
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 71736588) is 5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-n2ccnc2)C1.
What is the InChIKey of 5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is MYLRVYUECLKROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2S2/c22-21(23,24)15-4-5-18(19(10-15)29-9-7-25-13-29)17-3-1-2-14-11-30(8-6-16(14)17)34(31,32)28-20-26-12-27-33-20/h1-5,7,9-10,12-13H,6,8,11H2,(H,26,27,28).
What are the key properties of 5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 506.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 71736588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).