4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide

C15H16N2O2S — CID 54380986

IUPAC4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CS(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C15H16N2O2S/c1-11-3-2-4-14(9-11)20(18,19)10-12-5-7-13(8-6-12)15(16)17/h2-9H,10H2,1H3,(H3,16,17)
InChIKeyAWDGWZMHUJKTRW-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.25
Rot. Bonds4

About 4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide

4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide (PubChem CID 54380986) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide
PubChem CID54380986
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CS(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C15H16N2O2S/c1-11-3-2-4-14(9-11)20(18,19)10-12-5-7-13(8-6-12)15(16)17/h2-9H,10H2,1H3,(H3,16,17)
InChIKeyAWDGWZMHUJKTRW-UHFFFAOYSA-N
XLogP2.25
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide?
The IUPAC name of 4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide (CID 54380986) is 4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide?
The canonical SMILES for 4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CS(=O)(=O)c2cccc(C)c2)cc1.
What is the InChIKey of 4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide?
The InChIKey is AWDGWZMHUJKTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-11-3-2-4-14(9-11)20(18,19)10-12-5-7-13(8-6-12)15(16)17/h2-9H,10H2,1H3,(H3,16,17).
What are the key properties of 4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide?
4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide has a molecular weight of 288.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)sulfonylmethyl]benzenecarboximidamide is sourced from PubChem (CID 54380986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).