4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide

C17H18N2O3S2 — CID 6897952

IUPAC4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc(OC3CSC3)cc2)cc1
InChIInChI=1S/C17H18N2O3S2/c1-13-2-8-17(9-3-13)24(20,21)19-18-10-14-4-6-15(7-5-14)22-16-11-23-12-16/h2-10,16,19H,11-12H2,1H3/b18-10+
InChIKeyOEQUYEPUISUVMJ-VCHYOVAHSA-N
MW362.48 g/mol
LogP2.80
Rot. Bonds6

About 4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide

4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide (PubChem CID 6897952) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide
PubChem CID6897952
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc(OC3CSC3)cc2)cc1
InChIInChI=1S/C17H18N2O3S2/c1-13-2-8-17(9-3-13)24(20,21)19-18-10-14-4-6-15(7-5-14)22-16-11-23-12-16/h2-10,16,19H,11-12H2,1H3/b18-10+
InChIKeyOEQUYEPUISUVMJ-VCHYOVAHSA-N
XLogP2.80
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.80
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 4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide (CID 6897952) is 4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC3CSC3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide?
The InChIKey is OEQUYEPUISUVMJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-13-2-8-17(9-3-13)24(20,21)19-18-10-14-4-6-15(7-5-14)22-16-11-23-12-16/h2-10,16,19H,11-12H2,1H3/b18-10+.
What are the key properties of 4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide?
4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide has a molecular weight of 362.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 6897952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).