4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide

C13H21N3O3S — CID 104552226

IUPAC4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)CCN(C)C(C)CO)cc1
InChIInChI=1S/C13H21N3O3S/c1-10(9-17)16(2)7-8-20(18,19)12-5-3-11(4-6-12)13(14)15/h3-6,10,17H,7-9H2,1-2H3,(H3,14,15)
InChIKeyINTVVAMLJZIBGH-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.06
Rot. Bonds7

About 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide

4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide (PubChem CID 104552226) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
PubChem CID104552226
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)CCN(C)C(C)CO)cc1
InChIInChI=1S/C13H21N3O3S/c1-10(9-17)16(2)7-8-20(18,19)12-5-3-11(4-6-12)13(14)15/h3-6,10,17H,7-9H2,1-2H3,(H3,14,15)
InChIKeyINTVVAMLJZIBGH-UHFFFAOYSA-N
XLogP0.06
TPSA107.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.06
H-Bond Donors ≤ 53
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

3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
CID 104552237
3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide
CID 115985986
4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide
CID 54946663
4-[3-(4-carbamimidoyl-N-methylanilino)propyl-methylamino]benzenecarboximidamide
CID 122182388
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzenecarboximidamide
CID 63693518
3-[methyl(2-propylsulfonylethyl)amino]butanimidamide
CID 106725449
4-[2-methylpropyl(propan-2-yl)amino]benzenecarboximidamide
CID 55000060
4-[ethyl(2-hydroxyethyl)amino]benzenecarboximidamide
CID 60980240
(1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol
CID 11256082
4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarboximidamide
CID 55010658
4-[ethyl(2-methylpropyl)amino]benzenecarboximidamide
CID 43273777
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide (CID 104552226) is 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(S(=O)(=O)CCN(C)C(C)CO)cc1.
What is the InChIKey of 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide?
The InChIKey is INTVVAMLJZIBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-10(9-17)16(2)7-8-20(18,19)12-5-3-11(4-6-12)13(14)15/h3-6,10,17H,7-9H2,1-2H3,(H3,14,15).
What are the key properties of 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide?
4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide has a molecular weight of 299.40 g/mol, XLogP of 0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide is sourced from PubChem (CID 104552226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).