N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide

C12H19N3O4S — CID 79593806

IUPACN'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H19N3O4S/c1-9(2)19-7-8-20(17,18)15-11-5-3-10(4-6-11)12(13)14-16/h3-6,9,15-16H,7-8H2,1-2H3,(H2,13,14)
InChIKeyUTMUKMBPHAFMRU-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.95
Rot. Bonds7

About N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide

N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide (PubChem CID 79593806) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
PubChem CID79593806
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H19N3O4S/c1-9(2)19-7-8-20(17,18)15-11-5-3-10(4-6-11)12(13)14-16/h3-6,9,15-16H,7-8H2,1-2H3,(H2,13,14)
InChIKeyUTMUKMBPHAFMRU-UHFFFAOYSA-N
XLogP0.95
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.95
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'}

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Related Compounds

4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
CID 79594551
4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79149174
2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
CID 79593088
N-(4-bromo-3-iodophenyl)-2-propan-2-yloxyethanesulfonamide
CID 113249970
2-methyl-4-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide
CID 79592852
N'-hydroxy-2-[4-(2-methoxyethylsulfonylamino)phenyl]ethanimidamide
CID 76938646
N'-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)ethanimidamide
CID 79594323
propan-2-yl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetate
CID 142097819
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(2-propan-2-yloxyethyl)acetamide
CID 104764609
N-[3-(aminomethyl)-4-ethoxyphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79593302
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-propan-2-yloxyethanesulfonamide
CID 79130523
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79592879

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide (CID 79593806) is N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide is CC(C)OCCS(=O)(=O)Nc1ccc(C(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide?
The InChIKey is UTMUKMBPHAFMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9(2)19-7-8-20(17,18)15-11-5-3-10(4-6-11)12(13)14-16/h3-6,9,15-16H,7-8H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide?
N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide has a molecular weight of 301.37 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide is sourced from PubChem (CID 79593806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).