[4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate

C21H22F3NO4S — CID 155541761

IUPAC[4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCCC1
InChIInChI=1S/C21H22F3NO4S/c22-21(23,24)16-7-13-19(14-8-16)30(27,28)29-18-11-9-17(10-12-18)25-20(26)15-5-3-1-2-4-6-15/h7-15H,1-6H2,(H,25,26)
InChIKeyWXAWQWXBMBXQHA-UHFFFAOYSA-N
MW441.47 g/mol
LogP5.38
Rot. Bonds5

About [4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate

[4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 155541761) has the molecular formula C21H22F3NO4S and a molecular weight of 441.47 g/mol. Its IUPAC name is [4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID155541761
Molecular FormulaC21H22F3NO4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name[4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCCC1
InChIInChI=1S/C21H22F3NO4S/c22-21(23,24)16-7-13-19(14-8-16)30(27,28)29-18-11-9-17(10-12-18)25-20(26)15-5-3-1-2-4-6-15/h7-15H,1-6H2,(H,25,26)
InChIKeyWXAWQWXBMBXQHA-UHFFFAOYSA-N
XLogP5.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Acetylamino)phenyl 2,4,6-trimethylbenzenesulfonate
CID 2269538
4-Cyclohexaneamidophenyl ethane-1-sulfonate
CID 127045881
[4-(Cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate
CID 127045883
(2-Propan-2-ylphenyl) 4-(butanoylamino)benzenesulfonate
CID 145986970
[4-(Cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate
CID 155522133
[4-(Cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155532639
[4-(Cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate
CID 155538277
[4-(Cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155560593
[4-(Cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155563065
[4-(Cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate
CID 155566859
4-(Acetylamino)phenyl 2-methylbenzenesulfonate
CID 1734258
(4-Acetamidophenyl) 2,4-dimethylbenzenesulfonate
CID 1745803

Frequently Asked Questions

What is the IUPAC name of [4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate (CID 155541761) is [4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCCC1.
What is the InChIKey of [4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is WXAWQWXBMBXQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4S/c22-21(23,24)16-7-13-19(14-8-16)30(27,28)29-18-11-9-17(10-12-18)25-20(26)15-5-3-1-2-4-6-15/h7-15H,1-6H2,(H,25,26).
What are the key properties of [4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
[4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 441.47 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 155541761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).