[4-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate

C21H25NO4S — CID 155522133

IUPAC[4-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H25NO4S/c1-16-8-14-20(15-9-16)27(24,25)26-19-12-10-18(11-13-19)22-21(23)17-6-4-2-3-5-7-17/h8-15,17H,2-7H2,1H3,(H,22,23)
InChIKeyAAEQBPCAWGDVED-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.67
Rot. Bonds5

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

[4-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate (PubChem CID 155522133) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [4-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate
PubChem CID155522133
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[4-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H25NO4S/c1-16-8-14-20(15-9-16)27(24,25)26-19-12-10-18(11-13-19)22-21(23)17-6-4-2-3-5-7-17/h8-15,17H,2-7H2,1H3,(H,22,23)
InChIKeyAAEQBPCAWGDVED-UHFFFAOYSA-N
XLogP4.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.67
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-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate (CID 155522133) is [4-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCCC3)cc2)cc1.
What is the InChIKey of [4-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate?
The InChIKey is AAEQBPCAWGDVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-16-8-14-20(15-9-16)27(24,25)26-19-12-10-18(11-13-19)22-21(23)17-6-4-2-3-5-7-17/h8-15,17H,2-7H2,1H3,(H,22,23).
What are the key properties of [4-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate?
[4-(cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate has a molecular weight of 387.50 g/mol, XLogP of 4.67, 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-methylbenzenesulfonate is sourced from PubChem (CID 155522133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).