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

C18H13F3N4O2S2 — CID 71259362

IUPAC1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide
SMILESCn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C18H13F3N4O2S2/c1-25-9-15(11-3-2-4-12(7-11)18(19,20)21)14-6-5-13(8-16(14)25)29(26,27)24-17-22-10-23-28-17/h2-10H,1H3,(H,22,23,24)
InChIKeyCXNGEEDJNMVYAE-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.52
Rot. Bonds4

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

1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide (PubChem CID 71259362) has the molecular formula C18H13F3N4O2S2 and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide
PubChem CID71259362
Molecular FormulaC18H13F3N4O2S2
Molecular Weight438.46 g/mol
Exact Mass438.04
IUPAC Name1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide
SMILESCn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C18H13F3N4O2S2/c1-25-9-15(11-3-2-4-12(7-11)18(19,20)21)14-6-5-13(8-16(14)25)29(26,27)24-17-22-10-23-28-17/h2-10H,1H3,(H,22,23,24)
InChIKeyCXNGEEDJNMVYAE-UHFFFAOYSA-N
XLogP4.52
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide?
The IUPAC name of 1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide (CID 71259362) is 1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide.
What is the SMILES notation for 1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide?
The canonical SMILES for 1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide is Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21.
What is the InChIKey of 1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide?
The InChIKey is CXNGEEDJNMVYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2S2/c1-25-9-15(11-3-2-4-12(7-11)18(19,20)21)14-6-5-13(8-16(14)25)29(26,27)24-17-22-10-23-28-17/h2-10H,1H3,(H,22,23,24).
What are the key properties of 1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide?
1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide has a molecular weight of 438.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)phenyl]indole-6-sulfonamide is sourced from PubChem (CID 71259362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).