4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide

C16H19N3O2S — CID 6898358

IUPAC4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cccnc2)cc1
InChIInChI=1S/C16H19N3O2S/c1-16(2,3)14-6-8-15(9-7-14)22(20,21)19-18-12-13-5-4-10-17-11-13/h4-12,19H,1-3H3/b18-12+
InChIKeyWMBZXMMDPFGICS-LDADJPATSA-N
MW317.41 g/mol
LogP2.69
Rot. Bonds4

About 4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide

4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide (PubChem CID 6898358) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide
PubChem CID6898358
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cccnc2)cc1
InChIInChI=1S/C16H19N3O2S/c1-16(2,3)14-6-8-15(9-7-14)22(20,21)19-18-12-13-5-4-10-17-11-13/h4-12,19H,1-3H3/b18-12+
InChIKeyWMBZXMMDPFGICS-LDADJPATSA-N
XLogP2.69
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
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 4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide (CID 6898358) is 4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cccnc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide?
The InChIKey is WMBZXMMDPFGICS-LDADJPATSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-16(2,3)14-6-8-15(9-7-14)22(20,21)19-18-12-13-5-4-10-17-11-13/h4-12,19H,1-3H3/b18-12+.
What are the key properties of 4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide?
4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide is sourced from PubChem (CID 6898358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).