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

C19H12F3N5O2S2 — CID 123500579

IUPAC3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide
SMILESCN(c1ncns1)S(=O)(=O)c1ccc2c(-c3ccc(C(F)(F)F)cc3C#N)c[nH]c2c1
InChIInChI=1S/C19H12F3N5O2S2/c1-27(18-25-10-26-30-18)31(28,29)13-3-5-15-16(9-24-17(15)7-13)14-4-2-12(19(20,21)22)6-11(14)8-23/h2-7,9-10,24H,1H3
InChIKeyCOQDFPWTKDZYLK-UHFFFAOYSA-N
MW463.47 g/mol
LogP4.40
Rot. Bonds4

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

3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide (PubChem CID 123500579) has the molecular formula C19H12F3N5O2S2 and a molecular weight of 463.47 g/mol. Its IUPAC name is 3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide.

Molecular Properties

Compound Name3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide
PubChem CID123500579
Molecular FormulaC19H12F3N5O2S2
Molecular Weight463.47 g/mol
Exact Mass463.04
IUPAC Name3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide
SMILESCN(c1ncns1)S(=O)(=O)c1ccc2c(-c3ccc(C(F)(F)F)cc3C#N)c[nH]c2c1
InChIInChI=1S/C19H12F3N5O2S2/c1-27(18-25-10-26-30-18)31(28,29)13-3-5-15-16(9-24-17(15)7-13)14-4-2-12(19(20,21)22)6-11(14)8-23/h2-7,9-10,24H,1H3
InChIKeyCOQDFPWTKDZYLK-UHFFFAOYSA-N
XLogP4.40
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259207
1-methyl-3-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259239
1-methyl-3-(naphthalen-1-yl)-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide
CID 71259285
1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259363
1-methyl-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259375
1-methyl-3-(2-(1-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl)-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide
CID 71259621
1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 73353621
3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259418
3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide
CID 71259453
3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259882
1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide
CID 71607692
1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide
CID 71259221

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide?
The IUPAC name of 3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide (CID 123500579) is 3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide.
What is the SMILES notation for 3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide?
The canonical SMILES for 3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide is CN(c1ncns1)S(=O)(=O)c1ccc2c(-c3ccc(C(F)(F)F)cc3C#N)c[nH]c2c1.
What is the InChIKey of 3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide?
The InChIKey is COQDFPWTKDZYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2S2/c1-27(18-25-10-26-30-18)31(28,29)13-3-5-15-16(9-24-17(15)7-13)14-4-2-12(19(20,21)22)6-11(14)8-23/h2-7,9-10,24H,1H3.
What are the key properties of 3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide?
3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide has a molecular weight of 463.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-4-(trifluoromethyl)phenyl]-N-methyl-N-(1,2,4-thiadiazol-5-yl)-1H-indole-6-sulfonamide is sourced from PubChem (CID 123500579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).