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

C23H16F3N5O2S2 — CID 71259375

IUPAC1-methyl-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2-c2ccncc2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C23H16F3N5O2S2/c1-31-12-20(17-4-2-15(23(24,25)26)10-19(17)14-6-8-27-9-7-14)18-5-3-16(11-21(18)31)35(32,33)30-22-28-13-29-34-22/h2-13H,1H3,(H,28,29,30)
InChIKeyNOFWVCGRUPOVAV-UHFFFAOYSA-N
MW515.54 g/mol
LogP5.58
Rot. Bonds5

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

1-methyl-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (PubChem CID 71259375) has the molecular formula C23H16F3N5O2S2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 1-methyl-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.

Molecular Properties

Compound Name1-methyl-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
PubChem CID71259375
Molecular FormulaC23H16F3N5O2S2
Molecular Weight515.54 g/mol
Exact Mass515.07
IUPAC Name1-methyl-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2-c2ccncc2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C23H16F3N5O2S2/c1-31-12-20(17-4-2-15(23(24,25)26)10-19(17)14-6-8-27-9-7-14)18-5-3-16(11-21(18)31)35(32,33)30-22-28-13-29-34-22/h2-13H,1H3,(H,28,29,30)
InChIKeyNOFWVCGRUPOVAV-UHFFFAOYSA-N
XLogP5.58
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The IUPAC name of 1-methyl-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (CID 71259375) is 1-methyl-3-[2-pyridin-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-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The canonical SMILES for 1-methyl-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccncc2)c2ccc(S(=O)(=O)Nc3ncns3)cc21.
What is the InChIKey of 1-methyl-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The InChIKey is NOFWVCGRUPOVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2S2/c1-31-12-20(17-4-2-15(23(24,25)26)10-19(17)14-6-8-27-9-7-14)18-5-3-16(11-21(18)31)35(32,33)30-22-28-13-29-34-22/h2-13H,1H3,(H,28,29,30).
What are the key properties of 1-methyl-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
1-methyl-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide has a molecular weight of 515.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is sourced from PubChem (CID 71259375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).