2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide

C13H20N2O2S — CID 45483187

IUPAC2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide
SMILESCC(C)(C)c1ccc(/C=N/CCS(N)(=O)=O)cc1
InChIInChI=1S/C13H20N2O2S/c1-13(2,3)12-6-4-11(5-7-12)10-15-8-9-18(14,16)17/h4-7,10H,8-9H2,1-3H3,(H2,14,16,17)/b15-10+
InChIKeyKYYQVPLISNAOAE-XNTDXEJSSA-N
MW268.38 g/mol
LogP1.69
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide

2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide (PubChem CID 45483187) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide
PubChem CID45483187
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide
SMILESCC(C)(C)c1ccc(/C=N/CCS(N)(=O)=O)cc1
InChIInChI=1S/C13H20N2O2S/c1-13(2,3)12-6-4-11(5-7-12)10-15-8-9-18(14,16)17/h4-7,10H,8-9H2,1-3H3,(H2,14,16,17)/b15-10+
InChIKeyKYYQVPLISNAOAE-XNTDXEJSSA-N
XLogP1.69
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.69
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 2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide?
The IUPAC name of 2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide (CID 45483187) is 2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide is CC(C)(C)c1ccc(/C=N/CCS(N)(=O)=O)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide?
The InChIKey is KYYQVPLISNAOAE-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(2,3)12-6-4-11(5-7-12)10-15-8-9-18(14,16)17/h4-7,10H,8-9H2,1-3H3,(H2,14,16,17)/b15-10+.
What are the key properties of 2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide?
2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide has a molecular weight of 268.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylideneamino]ethanesulfonamide is sourced from PubChem (CID 45483187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).