N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide

C14H23N3O3S — CID 77008650

IUPACN'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide
SMILESCC(C)CCS(=O)(=O)N(C)Cc1cccc(C(N)=NO)c1
InChIInChI=1S/C14H23N3O3S/c1-11(2)7-8-21(19,20)17(3)10-12-5-4-6-13(9-12)14(15)16-18/h4-6,9,11,18H,7-8,10H2,1-3H3,(H2,15,16)
InChIKeyZNUOOFUYCOEDEF-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.59
Rot. Bonds7

About N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide

N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide (PubChem CID 77008650) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide
PubChem CID77008650
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC NameN'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide
SMILESCC(C)CCS(=O)(=O)N(C)Cc1cccc(C(N)=NO)c1
InChIInChI=1S/C14H23N3O3S/c1-11(2)7-8-21(19,20)17(3)10-12-5-4-6-13(9-12)14(15)16-18/h4-6,9,11,18H,7-8,10H2,1-3H3,(H2,15,16)
InChIKeyZNUOOFUYCOEDEF-UHFFFAOYSA-N
XLogP1.59
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.59
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[ethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 55142319
3-[[cyclopropylmethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77052477
N-[[3-(aminomethyl)phenyl]methyl]-N,3-dimethylbutane-1-sulfonamide
CID 63834740
N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572156
N'-hydroxy-3-[[methyl(1H-pyrazol-5-ylsulfonyl)amino]methyl]benzenecarboximidamide
CID 102693860
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76903702
N'-hydroxy-3-[[2-methoxyethyl(methyl)amino]methyl]benzenecarboximidamide
CID 55135155
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
N'-hydroxy-3-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 76979492
1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea
CID 79161393
N'-hydroxy-3-[(sulfamoylamino)methyl]benzenecarboximidamide
CID 114959565
N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
CID 43125833

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide (CID 77008650) is N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide is CC(C)CCS(=O)(=O)N(C)Cc1cccc(C(N)=NO)c1.
What is the InChIKey of N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide?
The InChIKey is ZNUOOFUYCOEDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-11(2)7-8-21(19,20)17(3)10-12-5-4-6-13(9-12)14(15)16-18/h4-6,9,11,18H,7-8,10H2,1-3H3,(H2,15,16).
What are the key properties of N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide?
N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide has a molecular weight of 313.42 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77008650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).