3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide

C13H17N3O3S — CID 114417466

IUPAC3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide
SMILESC#CC(C)NCCS(=O)(=O)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C13H17N3O3S/c1-3-10(2)15-7-8-20(18,19)12-6-4-5-11(9-12)13(14)16-17/h1,4-6,9-10,15,17H,7-8H2,2H3,(H2,14,16)
InChIKeyKVRZIHWXFJMMES-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.17
Rot. Bonds6

About 3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide

3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 114417466) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide
PubChem CID114417466
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide
SMILESC#CC(C)NCCS(=O)(=O)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C13H17N3O3S/c1-3-10(2)15-7-8-20(18,19)12-6-4-5-11(9-12)13(14)16-17/h1,4-6,9-10,15,17H,7-8H2,2H3,(H2,14,16)
InChIKeyKVRZIHWXFJMMES-UHFFFAOYSA-N
XLogP0.17
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.17
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-methylsulfonylbenzenecarboximidamide
CID 76685351
N-but-3-yn-2-yl-3-sulfamoylbenzamide
CID 114390083
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)benzamide
CID 54934612
2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114417441
N'-hydroxy-3-[(sulfamoylamino)methyl]benzenecarboximidamide
CID 114959565
3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028067
N'-hydroxy-3-(methanesulfonamido)benzenecarboximidamide
CID 23592571
3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 76947355
N'-hydroxy-3-(1-hydroxyethyl)benzenecarboximidamide
CID 87091093
3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide
CID 172793905
N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide
CID 77008650
2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide
CID 77030886

Frequently Asked Questions

What is the IUPAC name of 3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide (CID 114417466) is 3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide is C#CC(C)NCCS(=O)(=O)c1cccc(/C(N)=N/O)c1.
What is the InChIKey of 3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is KVRZIHWXFJMMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-10(2)15-7-8-20(18,19)12-6-4-5-11(9-12)13(14)16-17/h1,4-6,9-10,15,17H,7-8H2,2H3,(H2,14,16).
What are the key properties of 3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide?
3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 295.36 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(but-3-yn-2-ylamino)ethylsulfonyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114417466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).