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

C21H15F3N6O2S2 — CID 71259239

IUPAC1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2-c2cn[nH]c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C21H15F3N6O2S2/c1-30-10-18(15-4-2-13(21(22,23)24)6-17(15)12-8-26-27-9-12)16-5-3-14(7-19(16)30)34(31,32)29-20-25-11-28-33-20/h2-11H,1H3,(H,26,27)(H,25,28,29)
InChIKeyNVBFTRZZWVPMOO-UHFFFAOYSA-N
MW504.52 g/mol
LogP4.91
Rot. Bonds5

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

1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (PubChem CID 71259239) has the molecular formula C21H15F3N6O2S2 and a molecular weight of 504.52 g/mol. Its IUPAC name is 1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.

Molecular Properties

Compound Name1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
PubChem CID71259239
Molecular FormulaC21H15F3N6O2S2
Molecular Weight504.52 g/mol
Exact Mass504.07
IUPAC Name1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2-c2cn[nH]c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C21H15F3N6O2S2/c1-30-10-18(15-4-2-13(21(22,23)24)6-17(15)12-8-26-27-9-12)16-5-3-14(7-19(16)30)34(31,32)29-20-25-11-28-33-20/h2-11H,1H3,(H,26,27)(H,25,28,29)
InChIKeyNVBFTRZZWVPMOO-UHFFFAOYSA-N
XLogP4.91
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The IUPAC name of 1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (CID 71259239) is 1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.
What is the SMILES notation for 1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The canonical SMILES for 1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is Cn1cc(-c2ccc(C(F)(F)F)cc2-c2cn[nH]c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21.
What is the InChIKey of 1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The InChIKey is NVBFTRZZWVPMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2S2/c1-30-10-18(15-4-2-13(21(22,23)24)6-17(15)12-8-26-27-9-12)16-5-3-14(7-19(16)30)34(31,32)29-20-25-11-28-33-20/h2-11H,1H3,(H,26,27)(H,25,28,29).
What are the key properties of 1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide has a molecular weight of 504.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is sourced from PubChem (CID 71259239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).