[4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate

C19H21NO4S — CID 155530954

IUPAC[4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C19H21NO4S/c21-19(15-7-3-1-4-8-15)20-16-11-13-17(14-12-16)24-25(22,23)18-9-5-2-6-10-18/h2,5-6,9-15H,1,3-4,7-8H2,(H,20,21)
InChIKeyBSUPEEJYKZUUPF-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.97
Rot. Bonds5

About [4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate

[4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate (PubChem CID 155530954) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate
PubChem CID155530954
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C19H21NO4S/c21-19(15-7-3-1-4-8-15)20-16-11-13-17(14-12-16)24-25(22,23)18-9-5-2-6-10-18/h2,5-6,9-15H,1,3-4,7-8H2,(H,20,21)
InChIKeyBSUPEEJYKZUUPF-UHFFFAOYSA-N
XLogP3.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate?
The IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate (CID 155530954) is [4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate?
The canonical SMILES for [4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)C1CCCCC1.
What is the InChIKey of [4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate?
The InChIKey is BSUPEEJYKZUUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-19(15-7-3-1-4-8-15)20-16-11-13-17(14-12-16)24-25(22,23)18-9-5-2-6-10-18/h2,5-6,9-15H,1,3-4,7-8H2,(H,20,21).
What are the key properties of [4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate?
[4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate has a molecular weight of 359.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexanecarbonylamino)phenyl] benzenesulfonate is sourced from PubChem (CID 155530954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).