[4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate

C20H23NO4S — CID 127045882

IUPAC[4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C20H23NO4S/c1-15-7-13-19(14-8-15)26(23,24)25-18-11-9-17(10-12-18)21-20(22)16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,21,22)
InChIKeyWZEFKEBHHQDKJI-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.28
Rot. Bonds5

About [4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate

[4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate (PubChem CID 127045882) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate
PubChem CID127045882
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C20H23NO4S/c1-15-7-13-19(14-8-15)26(23,24)25-18-11-9-17(10-12-18)21-20(22)16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,21,22)
InChIKeyWZEFKEBHHQDKJI-UHFFFAOYSA-N
XLogP4.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.28
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] 4-methylbenzenesulfonate?
The IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate (CID 127045882) is [4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCC3)cc2)cc1.
What is the InChIKey of [4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate?
The InChIKey is WZEFKEBHHQDKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-15-7-13-19(14-8-15)26(23,24)25-18-11-9-17(10-12-18)21-20(22)16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,21,22).
What are the key properties of [4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate?
[4-(cyclohexanecarbonylamino)phenyl] 4-methylbenzenesulfonate has a molecular weight of 373.47 g/mol, XLogP of 4.28, 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-methylbenzenesulfonate is sourced from PubChem (CID 127045882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).