3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide

C18H12FN5O2S2 — CID 71259226

IUPAC3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1cc(-c2ccc(F)c(C#N)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C18H12FN5O2S2/c1-24-9-15(11-2-5-16(19)12(6-11)8-20)14-4-3-13(7-17(14)24)28(25,26)23-18-21-10-22-27-18/h2-7,9-10H,1H3,(H,21,22,23)
InChIKeyKTOMKDFWHADMOY-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.51
Rot. Bonds4

About 3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide

3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (PubChem CID 71259226) has the molecular formula C18H12FN5O2S2 and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.

Molecular Properties

Compound Name3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
PubChem CID71259226
Molecular FormulaC18H12FN5O2S2
Molecular Weight413.46 g/mol
Exact Mass413.04
IUPAC Name3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1cc(-c2ccc(F)c(C#N)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C18H12FN5O2S2/c1-24-9-15(11-2-5-16(19)12(6-11)8-20)14-4-3-13(7-17(14)24)28(25,26)23-18-21-10-22-27-18/h2-7,9-10H,1H3,(H,21,22,23)
InChIKeyKTOMKDFWHADMOY-UHFFFAOYSA-N
XLogP3.51
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The IUPAC name of 3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (CID 71259226) is 3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.
What is the SMILES notation for 3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The canonical SMILES for 3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is Cn1cc(-c2ccc(F)c(C#N)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21.
What is the InChIKey of 3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The InChIKey is KTOMKDFWHADMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O2S2/c1-24-9-15(11-2-5-16(19)12(6-11)8-20)14-4-3-13(7-17(14)24)28(25,26)23-18-21-10-22-27-18/h2-7,9-10H,1H3,(H,21,22,23).
What are the key properties of 3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide has a molecular weight of 413.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-fluorophenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is sourced from PubChem (CID 71259226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).