4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline

C14H15N3O2S — CID 97311336

IUPAC4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline
SMILESC/C(=N\Nc1ccc(S(C)(=O)=O)cc1)c1ccncc1
InChIInChI=1S/C14H15N3O2S/c1-11(12-7-9-15-10-8-12)16-17-13-3-5-14(6-4-13)20(2,18)19/h3-10,17H,1-2H3/b16-11+
InChIKeyOWSDTSQXCBUELE-LFIBNONCSA-N
MW289.36 g/mol
LogP2.32
Rot. Bonds4

About 4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline

4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline (PubChem CID 97311336) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline.

Molecular Properties

Compound Name4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline
PubChem CID97311336
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline
SMILESC/C(=N\Nc1ccc(S(C)(=O)=O)cc1)c1ccncc1
InChIInChI=1S/C14H15N3O2S/c1-11(12-7-9-15-10-8-12)16-17-13-3-5-14(6-4-13)20(2,18)19/h3-10,17H,1-2H3/b16-11+
InChIKeyOWSDTSQXCBUELE-LFIBNONCSA-N
XLogP2.32
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.32
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-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline?
The IUPAC name of 4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline (CID 97311336) is 4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline.
What is the SMILES notation for 4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline?
The canonical SMILES for 4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline is C/C(=N\Nc1ccc(S(C)(=O)=O)cc1)c1ccncc1.
What is the InChIKey of 4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline?
The InChIKey is OWSDTSQXCBUELE-LFIBNONCSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-11(12-7-9-15-10-8-12)16-17-13-3-5-14(6-4-13)20(2,18)19/h3-10,17H,1-2H3/b16-11+.
What are the key properties of 4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline?
4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline has a molecular weight of 289.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline is sourced from PubChem (CID 97311336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).