4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide

C22H22N4O2S2 — CID 122185239

IUPAC4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
SMILESN#Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIInChI=1S/C22H22N4O2S2/c23-14-16-6-8-17(9-7-16)21-15-29-22(26(21)19-4-2-1-3-5-19)25-18-10-12-20(13-11-18)30(24,27)28/h6-13,15,19H,1-5H2,(H2,24,27,28)/b25-22-
InChIKeyICYQYHUHWIFUDW-LVWGJNHUSA-N
MW438.58 g/mol
LogP4.47
Rot. Bonds4

About 4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide

4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (PubChem CID 122185239) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
PubChem CID122185239
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
SMILESN#Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIInChI=1S/C22H22N4O2S2/c23-14-16-6-8-17(9-7-16)21-15-29-22(26(21)19-4-2-1-3-5-19)25-18-10-12-20(13-11-18)30(24,27)28/h6-13,15,19H,1-5H2,(H2,24,27,28)/b25-22-
InChIKeyICYQYHUHWIFUDW-LVWGJNHUSA-N
XLogP4.47
TPSA101.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (CID 122185239) is 4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is N#Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1.
What is the InChIKey of 4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The InChIKey is ICYQYHUHWIFUDW-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c23-14-16-6-8-17(9-7-16)21-15-29-22(26(21)19-4-2-1-3-5-19)25-18-10-12-20(13-11-18)30(24,27)28/h6-13,15,19H,1-5H2,(H2,24,27,28)/b25-22-.
What are the key properties of 4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide has a molecular weight of 438.58 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 122185239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).