2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C21H22F3N5O3S2 — CID 91386693

About 2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide

2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 91386693) has the molecular formula C21H22F3N5O3S2 and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 91386693
• Molecular Formula: C21H22F3N5O3S2
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.11
• IUPAC Name: 2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: Cc1nc(C(F)(F)F)ccc1C(=O)NCCc1ccc(S(=O)(=O)N(c2nncs2)C(C)C)cc1
• InChI: InChI=1S/C21H22F3N5O3S2/c1-13(2)29(20-28-26-12-33-20)34(31,32)16-6-4-15(5-7-16)10-11-25-19(30)17-8-9-18(21(22,23)24)27-14(17)3/h4-9,12-13H,10-11H2,1-3H3,(H,25,30)
• InChIKey: BRLNUAYWWFXUIH-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of 2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 91386693) is 2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)ccc1C(=O)NCCc1ccc(S(=O)(=O)N(c2nncs2)C(C)C)cc1.

What is the InChIKey of 2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is BRLNUAYWWFXUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S2/c1-13(2)29(20-28-26-12-33-20)34(31,32)16-6-4-15(5-7-16)10-11-25-19(30)17-8-9-18(21(22,23)24)27-14(17)3/h4-9,12-13H,10-11H2,1-3H3,(H,25,30).

What are the key properties of 2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide?

2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-[4-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 91386693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).