2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline

C11H15N3O2S — CID 164573464

IUPAC2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline
SMILES[H]/N=C/c1cc(C)cc(S(=O)(=O)N2CCC2)c1N
InChIInChI=1S/C11H15N3O2S/c1-8-5-9(7-12)11(13)10(6-8)17(15,16)14-3-2-4-14/h5-7,12H,2-4,13H2,1H3/b12-7+
InChIKeySAUXILFWICZPFP-KPKJPENVSA-N
MW253.33 g/mol
LogP0.97
Rot. Bonds3

About 2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline

2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline (PubChem CID 164573464) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline.

Molecular Properties

Compound Name2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline
PubChem CID164573464
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline
SMILES[H]/N=C/c1cc(C)cc(S(=O)(=O)N2CCC2)c1N
InChIInChI=1S/C11H15N3O2S/c1-8-5-9(7-12)11(13)10(6-8)17(15,16)14-3-2-4-14/h5-7,12H,2-4,13H2,1H3/b12-7+
InChIKeySAUXILFWICZPFP-KPKJPENVSA-N
XLogP0.97
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline?
The IUPAC name of 2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline (CID 164573464) is 2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline.
What is the SMILES notation for 2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline?
The canonical SMILES for 2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline is [H]/N=C/c1cc(C)cc(S(=O)(=O)N2CCC2)c1N.
What is the InChIKey of 2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline?
The InChIKey is SAUXILFWICZPFP-KPKJPENVSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-8-5-9(7-12)11(13)10(6-8)17(15,16)14-3-2-4-14/h5-7,12H,2-4,13H2,1H3/b12-7+.
What are the key properties of 2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline?
2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline has a molecular weight of 253.33 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-ylsulfonyl)-6-methanimidoyl-4-methylaniline is sourced from PubChem (CID 164573464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).