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

C22H25N3O2S2 — CID 122185243

IUPAC4-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
SMILESCc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIInChI=1S/C22H25N3O2S2/c1-16-7-9-17(10-8-16)21-15-28-22(25(21)19-5-3-2-4-6-19)24-18-11-13-20(14-12-18)29(23,26)27/h7-15,19H,2-6H2,1H3,(H2,23,26,27)/b24-22-
InChIKeyRLIQPYPOGXEKSF-GYHWCHFESA-N
MW427.60 g/mol
LogP4.91
Rot. Bonds4

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

4-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (PubChem CID 122185243) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 4-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
PubChem CID122185243
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name4-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
SMILESCc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIInChI=1S/C22H25N3O2S2/c1-16-7-9-17(10-8-16)21-15-28-22(25(21)19-5-3-2-4-6-19)24-18-11-13-20(14-12-18)29(23,26)27/h7-15,19H,2-6H2,1H3,(H2,23,26,27)/b24-22-
InChIKeyRLIQPYPOGXEKSF-GYHWCHFESA-N
XLogP4.91
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (CID 122185243) is 4-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1.
What is the InChIKey of 4-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The InChIKey is RLIQPYPOGXEKSF-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-16-7-9-17(10-8-16)21-15-28-22(25(21)19-5-3-2-4-6-19)24-18-11-13-20(14-12-18)29(23,26)27/h7-15,19H,2-6H2,1H3,(H2,23,26,27)/b24-22-.
What are the key properties of 4-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
4-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide has a molecular weight of 427.60 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 122185243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).