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

C24H21F3N4O2S2 — CID 71607692

IUPAC1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2C2=CCNCC2)c2ccc(S(=O)(=O)Nc3nccs3)cc21
InChIInChI=1S/C24H21F3N4O2S2/c1-31-14-21(18-4-2-16(24(25,26)27)12-20(18)15-6-8-28-9-7-15)19-5-3-17(13-22(19)31)35(32,33)30-23-29-10-11-34-23/h2-6,10-14,28H,7-9H2,1H3,(H,29,30)
InChIKeyONJGBZBANVUIIM-UHFFFAOYSA-N
MW518.59 g/mol
LogP5.50
Rot. Bonds5

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

1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide (PubChem CID 71607692) has the molecular formula C24H21F3N4O2S2 and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide.

Molecular Properties

Compound Name1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide
PubChem CID71607692
Molecular FormulaC24H21F3N4O2S2
Molecular Weight518.59 g/mol
Exact Mass518.11
IUPAC Name1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2C2=CCNCC2)c2ccc(S(=O)(=O)Nc3nccs3)cc21
InChIInChI=1S/C24H21F3N4O2S2/c1-31-14-21(18-4-2-16(24(25,26)27)12-20(18)15-6-8-28-9-7-15)19-5-3-17(13-22(19)31)35(32,33)30-23-29-10-11-34-23/h2-6,10-14,28H,7-9H2,1H3,(H,29,30)
InChIKeyONJGBZBANVUIIM-UHFFFAOYSA-N
XLogP5.50
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide?
The IUPAC name of 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) is 1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide.
What is the SMILES notation for 1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide?
The canonical SMILES for 1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide is Cn1cc(-c2ccc(C(F)(F)F)cc2C2=CCNCC2)c2ccc(S(=O)(=O)Nc3nccs3)cc21.
What is the InChIKey of 1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide?
The InChIKey is ONJGBZBANVUIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S2/c1-31-14-21(18-4-2-16(24(25,26)27)12-20(18)15-6-8-28-9-7-15)19-5-3-17(13-22(19)31)35(32,33)30-23-29-10-11-34-23/h2-6,10-14,28H,7-9H2,1H3,(H,29,30).
What are the key properties of 1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide?
1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide has a molecular weight of 518.59 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)indole-6-sulfonamide is sourced from PubChem (CID 71607692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).