[4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate

C20H23NO4S — CID 155512949

IUPAC[4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)C1CCCCCC1
InChIInChI=1S/C20H23NO4S/c22-20(16-8-4-1-2-5-9-16)21-17-12-14-18(15-13-17)25-26(23,24)19-10-6-3-7-11-19/h3,6-7,10-16H,1-2,4-5,8-9H2,(H,21,22)
InChIKeyYQYQMKXKMWTNMR-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.36
Rot. Bonds5

About [4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate

[4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate (PubChem CID 155512949) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate
PubChem CID155512949
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)C1CCCCCC1
InChIInChI=1S/C20H23NO4S/c22-20(16-8-4-1-2-5-9-16)21-17-12-14-18(15-13-17)25-26(23,24)19-10-6-3-7-11-19/h3,6-7,10-16H,1-2,4-5,8-9H2,(H,21,22)
InChIKeyYQYQMKXKMWTNMR-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
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] benzenesulfonate?
The IUPAC name of [4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate (CID 155512949) is [4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate?
The canonical SMILES for [4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)C1CCCCCC1.
What is the InChIKey of [4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate?
The InChIKey is YQYQMKXKMWTNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c22-20(16-8-4-1-2-5-9-16)21-17-12-14-18(15-13-17)25-26(23,24)19-10-6-3-7-11-19/h3,6-7,10-16H,1-2,4-5,8-9H2,(H,21,22).
What are the key properties of [4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate?
[4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate has a molecular weight of 373.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cycloheptanecarbonylamino)phenyl] benzenesulfonate is sourced from PubChem (CID 155512949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).