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

C21H22ClN3O2S2 — CID 122185235

IUPAC4-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2C2CCCCC2)cc1
InChIInChI=1S/C21H22ClN3O2S2/c22-16-8-6-15(7-9-16)20-14-28-21(25(20)18-4-2-1-3-5-18)24-17-10-12-19(13-11-17)29(23,26)27/h6-14,18H,1-5H2,(H2,23,26,27)/b24-21-
InChIKeyQLFZIGDAGVQUNR-FLFQWRMESA-N
MW448.01 g/mol
LogP5.26
Rot. Bonds4

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

4-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (PubChem CID 122185235) has the molecular formula C21H22ClN3O2S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
PubChem CID122185235
Molecular FormulaC21H22ClN3O2S2
Molecular Weight448.01 g/mol
Exact Mass447.08
IUPAC Name4-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2C2CCCCC2)cc1
InChIInChI=1S/C21H22ClN3O2S2/c22-16-8-6-15(7-9-16)20-14-28-21(25(20)18-4-2-1-3-5-18)24-17-10-12-19(13-11-17)29(23,26)27/h6-14,18H,1-5H2,(H2,23,26,27)/b24-21-
InChIKeyQLFZIGDAGVQUNR-FLFQWRMESA-N
XLogP5.26
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.26
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-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (CID 122185235) is 4-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2C2CCCCC2)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The InChIKey is QLFZIGDAGVQUNR-FLFQWRMESA-N. The full InChI is InChI=1S/C21H22ClN3O2S2/c22-16-8-6-15(7-9-16)20-14-28-21(25(20)18-4-2-1-3-5-18)24-17-10-12-19(13-11-17)29(23,26)27/h6-14,18H,1-5H2,(H2,23,26,27)/b24-21-.
What are the key properties of 4-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
4-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide has a molecular weight of 448.01 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 122185235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).