N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide

C19H22N2O2S — CID 11688736

IUPACN'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide
SMILESC/C(N)=N\CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C19H22N2O2S/c1-14(20)21-13-16-7-5-6-15-12-18(10-11-19(15)16)24(22,23)17-8-3-2-4-9-17/h2-4,8-12,16H,5-7,13H2,1H3,(H2,20,21)
InChIKeyPXCOASFULUFKCU-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.32
Rot. Bonds4

About N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide

N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide (PubChem CID 11688736) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide.

Molecular Properties

Compound NameN'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide
PubChem CID11688736
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide
SMILESC/C(N)=N\CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C19H22N2O2S/c1-14(20)21-13-16-7-5-6-15-12-18(10-11-19(15)16)24(22,23)17-8-3-2-4-9-17/h2-4,8-12,16H,5-7,13H2,1H3,(H2,20,21)
InChIKeyPXCOASFULUFKCU-UHFFFAOYSA-N
XLogP3.32
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
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 N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide?
The IUPAC name of N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide (CID 11688736) is N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide.
What is the SMILES notation for N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide?
The canonical SMILES for N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide is C/C(N)=N\CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide?
The InChIKey is PXCOASFULUFKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-14(20)21-13-16-7-5-6-15-12-18(10-11-19(15)16)24(22,23)17-8-3-2-4-9-17/h2-4,8-12,16H,5-7,13H2,1H3,(H2,20,21).
What are the key properties of N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide?
N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide has a molecular weight of 342.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanimidamide is sourced from PubChem (CID 11688736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).