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

C22H20F3N5O2S2 — CID 71736590

IUPAC5-[2-(2,5-dihydro-1H-pyrrol-3-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)cc2C2=CCNC2)C1
InChIInChI=1S/C22H20F3N5O2S2/c23-22(24,25)16-4-5-19(20(10-16)14-6-8-26-11-14)18-3-1-2-15-12-30(9-7-17(15)18)34(31,32)29-21-27-13-28-33-21/h1-6,10,13,26H,7-9,11-12H2,(H,27,28,29)
InChIKeyRVMZDBMSBRLFAR-UHFFFAOYSA-N
MW507.56 g/mol
LogP3.93
Rot. Bonds5

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

5-[2-(2,5-dihydro-1H-pyrrol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 71736590) has the molecular formula C22H20F3N5O2S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 5-[2-(2,5-dihydro-1H-pyrrol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name5-[2-(2,5-dihydro-1H-pyrrol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID71736590
Molecular FormulaC22H20F3N5O2S2
Molecular Weight507.56 g/mol
Exact Mass507.10
IUPAC Name5-[2-(2,5-dihydro-1H-pyrrol-3-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)cc2C2=CCNC2)C1
InChIInChI=1S/C22H20F3N5O2S2/c23-22(24,25)16-4-5-19(20(10-16)14-6-8-26-11-14)18-3-1-2-15-12-30(9-7-17(15)18)34(31,32)29-21-27-13-28-33-21/h1-6,10,13,26H,7-9,11-12H2,(H,27,28,29)
InChIKeyRVMZDBMSBRLFAR-UHFFFAOYSA-N
XLogP3.93
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dihydro-1H-pyrrol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 5-[2-(2,5-dihydro-1H-pyrrol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 71736590) is 5-[2-(2,5-dihydro-1H-pyrrol-3-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-(2,5-dihydro-1H-pyrrol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 5-[2-(2,5-dihydro-1H-pyrrol-3-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)cc2C2=CCNC2)C1.
What is the InChIKey of 5-[2-(2,5-dihydro-1H-pyrrol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is RVMZDBMSBRLFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2S2/c23-22(24,25)16-4-5-19(20(10-16)14-6-8-26-11-14)18-3-1-2-15-12-30(9-7-17(15)18)34(31,32)29-21-27-13-28-33-21/h1-6,10,13,26H,7-9,11-12H2,(H,27,28,29).
What are the key properties of 5-[2-(2,5-dihydro-1H-pyrrol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
5-[2-(2,5-dihydro-1H-pyrrol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 507.56 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dihydro-1H-pyrrol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 71736590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).