4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide

C18H22N2O2S — CID 45483207

IUPAC4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)16-8-4-14(5-9-16)12-20-13-15-6-10-17(11-7-15)23(19,21)22/h4-12H,13H2,1-3H3,(H2,19,21,22)/b20-12+
InChIKeyZCIZNPGXSRSRAR-UDWIEESQSA-N
MW330.45 g/mol
LogP3.25
Rot. Bonds4

About 4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide

4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide (PubChem CID 45483207) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide
PubChem CID45483207
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)16-8-4-14(5-9-16)12-20-13-15-6-10-17(11-7-15)23(19,21)22/h4-12H,13H2,1-3H3,(H2,19,21,22)/b20-12+
InChIKeyZCIZNPGXSRSRAR-UDWIEESQSA-N
XLogP3.25
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide (CID 45483207) is 4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide is CC(C)(C)c1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide?
The InChIKey is ZCIZNPGXSRSRAR-UDWIEESQSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-18(2,3)16-8-4-14(5-9-16)12-20-13-15-6-10-17(11-7-15)23(19,21)22/h4-12H,13H2,1-3H3,(H2,19,21,22)/b20-12+.
What are the key properties of 4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide?
4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide has a molecular weight of 330.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylphenyl)methylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 45483207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).