3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide

C15H25N3O2S — CID 106725441

IUPAC3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C15H25N3O2S/c1-15(2,3)21(19,20)9-8-18(4)11-12-6-5-7-13(10-12)14(16)17/h5-7,10H,8-9,11H2,1-4H3,(H3,16,17)
InChIKeyULIMOJLZVBLOPX-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.62
Rot. Bonds6

About 3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide

3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide (PubChem CID 106725441) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide
PubChem CID106725441
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C15H25N3O2S/c1-15(2,3)21(19,20)9-8-18(4)11-12-6-5-7-13(10-12)14(16)17/h5-7,10H,8-9,11H2,1-4H3,(H3,16,17)
InChIKeyULIMOJLZVBLOPX-UHFFFAOYSA-N
XLogP1.62
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-Carbamimidoylphenyl)methanesulfonyl fluoride
CID 20560173
4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43581530
4-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorobenzenecarboximidamide
CID 43581548
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43648774
4-[[(1,1-Dioxothiolan-3-yl)-methylamino]methyl]-3-fluorobenzenecarboximidamide
CID 43648790
3-Fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 54976716
2-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorobenzenecarboximidamide
CID 63290882
2-[[(1,1-Dioxothiolan-3-yl)-methylamino]methyl]-5-fluorobenzenecarboximidamide
CID 63291060
3-[[Difluoromethylsulfonyl(methyl)amino]methyl]benzenecarboximidamide
CID 64408667
5-Fluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzenecarboximidamide
CID 66381812
3-Fluoro-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzenecarboximidamide
CID 66384709
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-2-methylsulfonylethanamine
CID 79849695

Frequently Asked Questions

What is the IUPAC name of 3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide (CID 106725441) is 3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)CCS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide?
The InChIKey is ULIMOJLZVBLOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-15(2,3)21(19,20)9-8-18(4)11-12-6-5-7-13(10-12)14(16)17/h5-7,10H,8-9,11H2,1-4H3,(H3,16,17).
What are the key properties of 3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide?
3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide has a molecular weight of 311.45 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106725441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).