3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide

C23H22N2O4S — CID 136519134

IUPAC3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide
SMILES[H]/N=C(/NC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-30(27,28)16-18-6-5-7-20(14-18)23(26)25-22(24)19-12-10-17(11-13-19)15-29-21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H2,24,25,26)
InChIKeyFLTLZWZLOSDEBV-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.57
Rot. Bonds7

About 3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide

3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide (PubChem CID 136519134) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide
PubChem CID136519134
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide
SMILES[H]/N=C(/NC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-30(27,28)16-18-6-5-7-20(14-18)23(26)25-22(24)19-12-10-17(11-13-19)15-29-21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H2,24,25,26)
InChIKeyFLTLZWZLOSDEBV-UHFFFAOYSA-N
XLogP3.57
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 27859309
N-[2-(benzylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
CID 46437314
2-methyl-N'-(3-phenylmethoxybenzoyl)benzohydrazide
CID 46520493
N-benzyl-3-[(4-cyanophenyl)methoxy]benzamide
CID 7492266
N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 55749632
N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide
CID 27040363
N'-[3-(methylsulfonylmethyl)benzoyl]-2-pyridin-2-ylquinoline-4-carbohydrazide
CID 27680084
3-[(4-chlorophenyl)methoxy]-N-methylsulfonylbenzamide
CID 146154395
N,N-diethyl-3-[[(3-phenylmethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26654618
N-methyl-4-phenylmethoxybenzamide
CID 2996745
[4-(phenoxymethyl)phenyl]-phenylmethanone
CID 1262878

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide?
The IUPAC name of 3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide (CID 136519134) is 3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide.
What is the SMILES notation for 3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide?
The canonical SMILES for 3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide is [H]/N=C(/NC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of 3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide?
The InChIKey is FLTLZWZLOSDEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-30(27,28)16-18-6-5-7-20(14-18)23(26)25-22(24)19-12-10-17(11-13-19)15-29-21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H2,24,25,26).
What are the key properties of 3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide?
3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide has a molecular weight of 422.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-N-[4-(phenoxymethyl)benzenecarboximidoyl]benzamide is sourced from PubChem (CID 136519134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).