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

C19H19F6N5O2S2 — CID 71594726

IUPAC(NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
SMILESO=S(=O)(/N=C1\SCCN1C1CCCCC1)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C19H19F6N5O2S2/c20-18(21,22)15-26-27-16(19(23,24)25)30(15)13-6-8-14(9-7-13)34(31,32)28-17-29(10-11-33-17)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2/b28-17-
InChIKeyHUWCZDUVJROJJS-QRQIAZFYSA-N
MW527.52 g/mol
LogP4.73
Rot. Bonds4

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

(NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide (PubChem CID 71594726) has the molecular formula C19H19F6N5O2S2 and a molecular weight of 527.52 g/mol. Its IUPAC name is (NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
PubChem CID71594726
Molecular FormulaC19H19F6N5O2S2
Molecular Weight527.52 g/mol
Exact Mass527.09
IUPAC Name(NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
SMILESO=S(=O)(/N=C1\SCCN1C1CCCCC1)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C19H19F6N5O2S2/c20-18(21,22)15-26-27-16(19(23,24)25)30(15)13-6-8-14(9-7-13)34(31,32)28-17-29(10-11-33-17)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2/b28-17-
InChIKeyHUWCZDUVJROJJS-QRQIAZFYSA-N
XLogP4.73
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide?
The IUPAC name of (NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide (CID 71594726) is (NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide.
What is the SMILES notation for (NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide?
The canonical SMILES for (NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide is O=S(=O)(/N=C1\SCCN1C1CCCCC1)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1.
What is the InChIKey of (NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide?
The InChIKey is HUWCZDUVJROJJS-QRQIAZFYSA-N. The full InChI is InChI=1S/C19H19F6N5O2S2/c20-18(21,22)15-26-27-16(19(23,24)25)30(15)13-6-8-14(9-7-13)34(31,32)28-17-29(10-11-33-17)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2/b28-17-.
What are the key properties of (NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide?
(NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide has a molecular weight of 527.52 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 71594726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).