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

C22H17F3N6O2S2 — CID 71259621

IUPAC1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIInChI=1S/C22H17F3N6O2S2/c1-30-11-18(15-5-3-13(22(23,24)25)9-17(15)19-7-8-27-31(19)2)16-6-4-14(10-20(16)30)35(32,33)29-21-26-12-28-34-21/h3-12H,1-2H3,(H,26,28,29)
InChIKeyJOZYIPJFVAJONN-UHFFFAOYSA-N
MW518.55 g/mol
LogP4.92
Rot. Bonds5

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

1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (PubChem CID 71259621) has the molecular formula C22H17F3N6O2S2 and a molecular weight of 518.55 g/mol. Its IUPAC name is 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.

Molecular Properties

Compound Name1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
PubChem CID71259621
Molecular FormulaC22H17F3N6O2S2
Molecular Weight518.55 g/mol
Exact Mass518.08
IUPAC Name1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIInChI=1S/C22H17F3N6O2S2/c1-30-11-18(15-5-3-13(22(23,24)25)9-17(15)19-7-8-27-31(19)2)16-6-4-14(10-20(16)30)35(32,33)29-21-26-12-28-34-21/h3-12H,1-2H3,(H,26,28,29)
InChIKeyJOZYIPJFVAJONN-UHFFFAOYSA-N
XLogP4.92
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The IUPAC name of 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (CID 71259621) is 1-methyl-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-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The canonical SMILES for 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ncns3)ccc12.
What is the InChIKey of 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The InChIKey is JOZYIPJFVAJONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2S2/c1-30-11-18(15-5-3-13(22(23,24)25)9-17(15)19-7-8-27-31(19)2)16-6-4-14(10-20(16)30)35(32,33)29-21-26-12-28-34-21/h3-12H,1-2H3,(H,26,28,29).
What are the key properties of 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide has a molecular weight of 518.55 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is sourced from PubChem (CID 71259621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).