[4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate

C23H29NO4S — CID 155538277

IUPAC[4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C23H29NO4S/c1-23(2,3)18-9-15-21(16-10-18)29(26,27)28-20-13-11-19(12-14-20)24-22(25)17-7-5-4-6-8-17/h9-17H,4-8H2,1-3H3,(H,24,25)
InChIKeyMLNYLAOHNCLUQX-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.27
Rot. Bonds5

About [4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate

[4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate (PubChem CID 155538277) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is [4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name[4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate
PubChem CID155538277
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name[4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C23H29NO4S/c1-23(2,3)18-9-15-21(16-10-18)29(26,27)28-20-13-11-19(12-14-20)24-22(25)17-7-5-4-6-8-17/h9-17H,4-8H2,1-3H3,(H,24,25)
InChIKeyMLNYLAOHNCLUQX-UHFFFAOYSA-N
XLogP5.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate?
The IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate (CID 155538277) is [4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate is CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCC3)cc2)cc1.
What is the InChIKey of [4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate?
The InChIKey is MLNYLAOHNCLUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-23(2,3)18-9-15-21(16-10-18)29(26,27)28-20-13-11-19(12-14-20)24-22(25)17-7-5-4-6-8-17/h9-17H,4-8H2,1-3H3,(H,24,25).
What are the key properties of [4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate?
[4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate has a molecular weight of 415.56 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 155538277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).