[(E)-cycloheptylmethylideneamino] benzenesulfonate

C14H19NO3S — CID 87078784

IUPAC[(E)-cycloheptylmethylideneamino] benzenesulfonate
SMILESO=S(=O)(O/N=C/C1CCCCCC1)c1ccccc1
InChIInChI=1S/C14H19NO3S/c16-19(17,14-10-6-3-7-11-14)18-15-12-13-8-4-1-2-5-9-13/h3,6-7,10-13H,1-2,4-5,8-9H2/b15-12+
InChIKeySCLYFYCMORMFHI-NTCAYCPXSA-N
MW281.38 g/mol
LogP3.35
Rot. Bonds4

About [(E)-cycloheptylmethylideneamino] benzenesulfonate

[(E)-cycloheptylmethylideneamino] benzenesulfonate (PubChem CID 87078784) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is [(E)-cycloheptylmethylideneamino] benzenesulfonate.

Molecular Properties

Compound Name[(E)-cycloheptylmethylideneamino] benzenesulfonate
PubChem CID87078784
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name[(E)-cycloheptylmethylideneamino] benzenesulfonate
SMILESO=S(=O)(O/N=C/C1CCCCCC1)c1ccccc1
InChIInChI=1S/C14H19NO3S/c16-19(17,14-10-6-3-7-11-14)18-15-12-13-8-4-1-2-5-9-13/h3,6-7,10-13H,1-2,4-5,8-9H2/b15-12+
InChIKeySCLYFYCMORMFHI-NTCAYCPXSA-N
XLogP3.35
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-cycloheptylmethylideneamino] benzenesulfonate?
The IUPAC name of [(E)-cycloheptylmethylideneamino] benzenesulfonate (CID 87078784) is [(E)-cycloheptylmethylideneamino] benzenesulfonate.
What is the SMILES notation for [(E)-cycloheptylmethylideneamino] benzenesulfonate?
The canonical SMILES for [(E)-cycloheptylmethylideneamino] benzenesulfonate is O=S(=O)(O/N=C/C1CCCCCC1)c1ccccc1.
What is the InChIKey of [(E)-cycloheptylmethylideneamino] benzenesulfonate?
The InChIKey is SCLYFYCMORMFHI-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-19(17,14-10-6-3-7-11-14)18-15-12-13-8-4-1-2-5-9-13/h3,6-7,10-13H,1-2,4-5,8-9H2/b15-12+.
What are the key properties of [(E)-cycloheptylmethylideneamino] benzenesulfonate?
[(E)-cycloheptylmethylideneamino] benzenesulfonate has a molecular weight of 281.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-cycloheptylmethylideneamino] benzenesulfonate is sourced from PubChem (CID 87078784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).