N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide

C15H23BrN2O3S — CID 136802096

IUPACN-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)N/N=C\c1ccc(O)c(Br)c1
InChIInChI=1S/C15H23BrN2O3S/c1-2-3-4-5-6-7-10-22(20,21)18-17-12-13-8-9-15(19)14(16)11-13/h8-9,11-12,18-19H,2-7,10H2,1H3/b17-12-
InChIKeyAABAAPQHRXIGTK-ATVHPVEESA-N
MW391.33 g/mol
LogP3.77
Rot. Bonds10

About N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide

N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide (PubChem CID 136802096) has the molecular formula C15H23BrN2O3S and a molecular weight of 391.33 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide
PubChem CID136802096
Molecular FormulaC15H23BrN2O3S
Molecular Weight391.33 g/mol
Exact Mass390.06
IUPAC NameN-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)N/N=C\c1ccc(O)c(Br)c1
InChIInChI=1S/C15H23BrN2O3S/c1-2-3-4-5-6-7-10-22(20,21)18-17-12-13-8-9-15(19)14(16)11-13/h8-9,11-12,18-19H,2-7,10H2,1H3/b17-12-
InChIKeyAABAAPQHRXIGTK-ATVHPVEESA-N
XLogP3.77
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide?
The IUPAC name of N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide (CID 136802096) is N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide is CCCCCCCCS(=O)(=O)N/N=C\c1ccc(O)c(Br)c1.
What is the InChIKey of N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide?
The InChIKey is AABAAPQHRXIGTK-ATVHPVEESA-N. The full InChI is InChI=1S/C15H23BrN2O3S/c1-2-3-4-5-6-7-10-22(20,21)18-17-12-13-8-9-15(19)14(16)11-13/h8-9,11-12,18-19H,2-7,10H2,1H3/b17-12-.
What are the key properties of N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide?
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide has a molecular weight of 391.33 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]octane-1-sulfonamide is sourced from PubChem (CID 136802096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).