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

C21H21Cl2N3O2S2 — CID 122185238

IUPAC4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2C2CCCCC2)cc1
InChIInChI=1S/C21H21Cl2N3O2S2/c22-14-6-11-18(19(23)12-14)20-13-29-21(26(20)16-4-2-1-3-5-16)25-15-7-9-17(10-8-15)30(24,27)28/h6-13,16H,1-5H2,(H2,24,27,28)/b25-21-
InChIKeyDKSBNGHUMSUEKT-DAFNUICNSA-N
MW482.46 g/mol
LogP5.91
Rot. Bonds4

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

4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (PubChem CID 122185238) has the molecular formula C21H21Cl2N3O2S2 and a molecular weight of 482.46 g/mol. Its IUPAC name is 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
PubChem CID122185238
Molecular FormulaC21H21Cl2N3O2S2
Molecular Weight482.46 g/mol
Exact Mass481.05
IUPAC Name4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2C2CCCCC2)cc1
InChIInChI=1S/C21H21Cl2N3O2S2/c22-14-6-11-18(19(23)12-14)20-13-29-21(26(20)16-4-2-1-3-5-16)25-15-7-9-17(10-8-15)30(24,27)28/h6-13,16H,1-5H2,(H2,24,27,28)/b25-21-
InChIKeyDKSBNGHUMSUEKT-DAFNUICNSA-N
XLogP5.91
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.91
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-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (CID 122185238) is 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2C2CCCCC2)cc1.
What is the InChIKey of 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The InChIKey is DKSBNGHUMSUEKT-DAFNUICNSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S2/c22-14-6-11-18(19(23)12-14)20-13-29-21(26(20)16-4-2-1-3-5-16)25-15-7-9-17(10-8-15)30(24,27)28/h6-13,16H,1-5H2,(H2,24,27,28)/b25-21-.
What are the key properties of 4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
4-[[3-cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide has a molecular weight of 482.46 g/mol, XLogP of 5.91, 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-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 122185238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).