3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide

C13H21N3O3S — CID 104552237

IUPAC3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(S(=O)(=O)CCN(C)C(C)CO)c1
InChIInChI=1S/C13H21N3O3S/c1-10(9-17)16(2)6-7-20(18,19)12-5-3-4-11(8-12)13(14)15/h3-5,8,10,17H,6-7,9H2,1-2H3,(H3,14,15)
InChIKeyUPFQNLHTZGHUMQ-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.06
Rot. Bonds7

About 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide

3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide (PubChem CID 104552237) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
PubChem CID104552237
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(S(=O)(=O)CCN(C)C(C)CO)c1
InChIInChI=1S/C13H21N3O3S/c1-10(9-17)16(2)6-7-20(18,19)12-5-3-4-11(8-12)13(14)15/h3-5,8,10,17H,6-7,9H2,1-2H3,(H3,14,15)
InChIKeyUPFQNLHTZGHUMQ-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

4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
CID 104552226
3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide
CID 115985986
3-[methyl(propyl)amino]benzenecarboximidamide
CID 62970999
3-butan-2-ylbenzenecarboximidamide
CID 129164232
3-[2-fluoroethyl(methyl)amino]benzenecarboximidamide
CID 80696188
3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide
CID 103534148
3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide
CID 54999579
3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide
CID 106725441
3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide
CID 87901933
(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride
CID 86675966
3-[methyl(nonyl)amino]benzenecarboximidamide
CID 63525360
3-(phenylsulfamoyl)benzenecarboximidamide
CID 71451445

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide?
The IUPAC name of 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide (CID 104552237) is 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(S(=O)(=O)CCN(C)C(C)CO)c1.
What is the InChIKey of 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide?
The InChIKey is UPFQNLHTZGHUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-10(9-17)16(2)6-7-20(18,19)12-5-3-4-11(8-12)13(14)15/h3-5,8,10,17H,6-7,9H2,1-2H3,(H3,14,15).
What are the key properties of 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide?
3-[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 3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide is sourced from PubChem (CID 104552237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).