N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide

C16H16N2O3S2 — CID 5347555

IUPACN-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1
InChIInChI=1S/C16H16N2O3S2/c19-23(20,16-7-2-1-3-8-16)18-17-10-13-5-4-6-14(9-13)21-15-11-22-12-15/h1-10,15,18H,11-12H2/b17-10+
InChIKeyKLXDNWLGFVGXGL-LICLKQGHSA-N
MW348.45 g/mol
LogP2.49
Rot. Bonds6

About N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide

N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide (PubChem CID 5347555) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide
PubChem CID5347555
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC NameN-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1
InChIInChI=1S/C16H16N2O3S2/c19-23(20,16-7-2-1-3-8-16)18-17-10-13-5-4-6-14(9-13)21-15-11-22-12-15/h1-10,15,18H,11-12H2/b17-10+
InChIKeyKLXDNWLGFVGXGL-LICLKQGHSA-N
XLogP2.49
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide (CID 5347555) is N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide is O=S(=O)(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1.
What is the InChIKey of N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide?
The InChIKey is KLXDNWLGFVGXGL-LICLKQGHSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c19-23(20,16-7-2-1-3-8-16)18-17-10-13-5-4-6-14(9-13)21-15-11-22-12-15/h1-10,15,18H,11-12H2/b17-10+.
What are the key properties of N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide?
N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide has a molecular weight of 348.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 5347555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).