N-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide

C18H22N2O2S — CID 779447

IUPACN-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2/C=N/C(C)(C)C)cc1
InChIInChI=1S/C18H22N2O2S/c1-14-9-11-16(12-10-14)23(21,22)20-17-8-6-5-7-15(17)13-19-18(2,3)4/h5-13,20H,1-4H3/b19-13+
InChIKeySKDGBLREHOWRGE-CPNJWEJPSA-N
MW330.45 g/mol
LogP4.01
Rot. Bonds4

About N-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide

N-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 779447) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID779447
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2/C=N/C(C)(C)C)cc1
InChIInChI=1S/C18H22N2O2S/c1-14-9-11-16(12-10-14)23(21,22)20-17-8-6-5-7-15(17)13-19-18(2,3)4/h5-13,20H,1-4H3/b19-13+
InChIKeySKDGBLREHOWRGE-CPNJWEJPSA-N
XLogP4.01
TPSA58.53 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 ≤ 54.01
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 N-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide (CID 779447) is N-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/C(C)(C)C)cc1.
What is the InChIKey of N-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is SKDGBLREHOWRGE-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-14-9-11-16(12-10-14)23(21,22)20-17-8-6-5-7-15(17)13-19-18(2,3)4/h5-13,20H,1-4H3/b19-13+.
What are the key properties of N-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide?
N-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 330.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butyliminomethyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 779447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).