1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide

C23H17F3N6O3S2 — CID 71259876

IUPAC1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCC(=O)n1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C23H17F3N6O3S2/c1-13(33)32-11-19(16-5-3-14(23(24,25)26)9-18(16)20-7-8-28-31(20)2)17-6-4-15(10-21(17)32)37(34,35)30-22-27-12-29-36-22/h3-12H,1-2H3,(H,27,29,30)
InChIKeyFSFFGNVXROLSPZ-UHFFFAOYSA-N
MW546.56 g/mol
LogP5.04
Rot. Bonds5

About 1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide

1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (PubChem CID 71259876) has the molecular formula C23H17F3N6O3S2 and a molecular weight of 546.56 g/mol. Its IUPAC name is 1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.

Molecular Properties

Compound Name1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
PubChem CID71259876
Molecular FormulaC23H17F3N6O3S2
Molecular Weight546.56 g/mol
Exact Mass546.08
IUPAC Name1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCC(=O)n1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C23H17F3N6O3S2/c1-13(33)32-11-19(16-5-3-14(23(24,25)26)9-18(16)20-7-8-28-31(20)2)17-6-4-15(10-21(17)32)37(34,35)30-22-27-12-29-36-22/h3-12H,1-2H3,(H,27,29,30)
InChIKeyFSFFGNVXROLSPZ-UHFFFAOYSA-N
XLogP5.04
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The IUPAC name of 1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (CID 71259876) is 1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.
What is the SMILES notation for 1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The canonical SMILES for 1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is CC(=O)n1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3ncns3)cc21.
What is the InChIKey of 1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The InChIKey is FSFFGNVXROLSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O3S2/c1-13(33)32-11-19(16-5-3-14(23(24,25)26)9-18(16)20-7-8-28-31(20)2)17-6-4-15(10-21(17)32)37(34,35)30-22-27-12-29-36-22/h3-12H,1-2H3,(H,27,29,30).
What are the key properties of 1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide has a molecular weight of 546.56 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is sourced from PubChem (CID 71259876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).