(NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide

C19H17F6N5O3S2 — CID 56601271

About (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide

(NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide (PubChem CID 56601271) has the molecular formula C19H17F6N5O3S2 and a molecular weight of 541.50 g/mol. Its IUPAC name is (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide.

Molecular Properties

• Compound Name: (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide
• PubChem CID: 56601271
• Molecular Formula: C19H17F6N5O3S2
• Molecular Weight: 541.50 g/mol
• Exact Mass: 541.07
• IUPAC Name: (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide
• SMILES: O=C1CS/C(=N/S(=O)(=O)c2ccc(-n3c(C(F)(F)F)nnc3C(F)(F)F)cc2)N1C1CCCCC1
• InChI: InChI=1S/C19H17F6N5O3S2/c20-18(21,22)15-26-27-16(19(23,24)25)30(15)12-6-8-13(9-7-12)35(32,33)28-17-29(14(31)10-34-17)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2/b28-17+
• InChIKey: HSHRCCRDOPWQHF-OGLMXYFKSA-N
• XLogP: 4.26
• TPSA: 97.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide?

The IUPAC name of (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide (CID 56601271) is (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide.

What is the SMILES notation for (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide?

The canonical SMILES for (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide is O=C1CS/C(=N/S(=O)(=O)c2ccc(-n3c(C(F)(F)F)nnc3C(F)(F)F)cc2)N1C1CCCCC1.

What is the InChIKey of (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide?

The InChIKey is HSHRCCRDOPWQHF-OGLMXYFKSA-N. The full InChI is InChI=1S/C19H17F6N5O3S2/c20-18(21,22)15-26-27-16(19(23,24)25)30(15)12-6-8-13(9-7-12)35(32,33)28-17-29(14(31)10-34-17)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2/b28-17+.

What are the key properties of (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide?

(NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide has a molecular weight of 541.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 56601271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).