4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide

C25H30N2O5S2 — CID 125114085

IUPAC4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESC[C@H]1CC/C(=C\c2ccc(S(=O)(=O)N(C)C)cc2)C(=O)/C1=C/c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C25H30N2O5S2/c1-18-6-11-21(16-19-7-12-22(13-8-19)33(29,30)26(2)3)25(28)24(18)17-20-9-14-23(15-10-20)34(31,32)27(4)5/h7-10,12-18H,6,11H2,1-5H3/b21-16+,24-17+/t18-/m0/s1
InChIKeyGXCPZXJAMCZBHS-SUYBAANKSA-N
MW502.66 g/mol
LogP3.65
Rot. Bonds6

About 4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide

4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 125114085) has the molecular formula C25H30N2O5S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID125114085
Molecular FormulaC25H30N2O5S2
Molecular Weight502.66 g/mol
Exact Mass502.16
IUPAC Name4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESC[C@H]1CC/C(=C\c2ccc(S(=O)(=O)N(C)C)cc2)C(=O)/C1=C/c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C25H30N2O5S2/c1-18-6-11-21(16-19-7-12-22(13-8-19)33(29,30)26(2)3)25(28)24(18)17-20-9-14-23(15-10-20)34(31,32)27(4)5/h7-10,12-18H,6,11H2,1-5H3/b21-16+,24-17+/t18-/m0/s1
InChIKeyGXCPZXJAMCZBHS-SUYBAANKSA-N
XLogP3.65
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide (CID 125114085) is 4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide is C[C@H]1CC/C(=C\c2ccc(S(=O)(=O)N(C)C)cc2)C(=O)/C1=C/c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GXCPZXJAMCZBHS-SUYBAANKSA-N. The full InChI is InChI=1S/C25H30N2O5S2/c1-18-6-11-21(16-19-7-12-22(13-8-19)33(29,30)26(2)3)25(28)24(18)17-20-9-14-23(15-10-20)34(31,32)27(4)5/h7-10,12-18H,6,11H2,1-5H3/b21-16+,24-17+/t18-/m0/s1.
What are the key properties of 4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide?
4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 502.66 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 125114085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).