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

C19H12F3N5O2S2 — CID 71259418

IUPAC3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C19H12F3N5O2S2/c1-27-9-16(14-4-2-12(19(20,21)22)6-11(14)8-23)15-5-3-13(7-17(15)27)31(28,29)26-18-24-10-25-30-18/h2-7,9-10H,1H3,(H,24,25,26)
InChIKeyDTCIPHMJDPIDLP-UHFFFAOYSA-N
MW463.47 g/mol
LogP4.39
Rot. Bonds4

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

3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (PubChem CID 71259418) has the molecular formula C19H12F3N5O2S2 and a molecular weight of 463.47 g/mol. Its IUPAC name is 3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.

Molecular Properties

Compound Name3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
PubChem CID71259418
Molecular FormulaC19H12F3N5O2S2
Molecular Weight463.47 g/mol
Exact Mass463.04
IUPAC Name3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C19H12F3N5O2S2/c1-27-9-16(14-4-2-12(19(20,21)22)6-11(14)8-23)15-5-3-13(7-17(15)27)31(28,29)26-18-24-10-25-30-18/h2-7,9-10H,1H3,(H,24,25,26)
InChIKeyDTCIPHMJDPIDLP-UHFFFAOYSA-N
XLogP4.39
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The IUPAC name of 3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (CID 71259418) is 3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.
What is the SMILES notation for 3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The canonical SMILES for 3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is Cn1cc(-c2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3ncns3)cc21.
What is the InChIKey of 3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The InChIKey is DTCIPHMJDPIDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2S2/c1-27-9-16(14-4-2-12(19(20,21)22)6-11(14)8-23)15-5-3-13(7-17(15)27)31(28,29)26-18-24-10-25-30-18/h2-7,9-10H,1H3,(H,24,25,26).
What are the key properties of 3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide has a molecular weight of 463.47 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is sourced from PubChem (CID 71259418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).