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

C18H12BrF3N4O2S2 — CID 71259421

IUPAC3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1cc(-c2cc(Br)cc(C(F)(F)F)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C18H12BrF3N4O2S2/c1-26-8-15(10-4-11(18(20,21)22)6-12(19)5-10)14-3-2-13(7-16(14)26)30(27,28)25-17-23-9-24-29-17/h2-9H,1H3,(H,23,24,25)
InChIKeyOYFWEYSSICIJSQ-UHFFFAOYSA-N
MW517.35 g/mol
LogP5.28
Rot. Bonds4

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

3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (PubChem CID 71259421) has the molecular formula C18H12BrF3N4O2S2 and a molecular weight of 517.35 g/mol. Its IUPAC name is 3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.

Molecular Properties

Compound Name3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
PubChem CID71259421
Molecular FormulaC18H12BrF3N4O2S2
Molecular Weight517.35 g/mol
Exact Mass515.95
IUPAC Name3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1cc(-c2cc(Br)cc(C(F)(F)F)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C18H12BrF3N4O2S2/c1-26-8-15(10-4-11(18(20,21)22)6-12(19)5-10)14-3-2-13(7-16(14)26)30(27,28)25-17-23-9-24-29-17/h2-9H,1H3,(H,23,24,25)
InChIKeyOYFWEYSSICIJSQ-UHFFFAOYSA-N
XLogP5.28
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.35
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (CID 71259421) is 3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.
What is the SMILES notation for 3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The canonical SMILES for 3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is Cn1cc(-c2cc(Br)cc(C(F)(F)F)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21.
What is the InChIKey of 3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The InChIKey is OYFWEYSSICIJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N4O2S2/c1-26-8-15(10-4-11(18(20,21)22)6-12(19)5-10)14-3-2-13(7-16(14)26)30(27,28)25-17-23-9-24-29-17/h2-9H,1H3,(H,23,24,25).
What are the key properties of 3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide has a molecular weight of 517.35 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is sourced from PubChem (CID 71259421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).