2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide

C12H19N3O3S — CID 77017156

IUPAC2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(CC(N)=NO)cc1
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)19(17,18)15-10-6-4-9(5-7-10)8-11(13)14-16/h4-7,15-16H,8H2,1-3H3,(H2,13,14)
InChIKeyMFFVCVTVLMGMNL-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.52
Rot. Bonds4

About 2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide

2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide (PubChem CID 77017156) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide
PubChem CID77017156
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(CC(N)=NO)cc1
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)19(17,18)15-10-6-4-9(5-7-10)8-11(13)14-16/h4-7,15-16H,8H2,1-3H3,(H2,13,14)
InChIKeyMFFVCVTVLMGMNL-UHFFFAOYSA-N
XLogP1.52
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.52
H-Bond Donors ≤ 53
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

N'-hydroxy-2-[4-(2-methoxyethylsulfonylamino)phenyl]ethanimidamide
CID 76938646
2-[4-(cyclopentylsulfonylamino)phenyl]-N'-hydroxyethanimidamide
CID 105361608
N-[4-(ethylaminomethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 106911292
N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 114296474
2-methyl-N-[4-(methylamino)phenyl]propane-2-sulfonamide
CID 63689740
N-[4-[(4-ethylanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70938934
tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
CID 129497400
tert-butyl 2-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetate
CID 121207700
3-(tert-butylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 77017191
[4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate
CID 175154963
propan-2-yl N-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]carbamate
CID 55057847
N-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]-2-methoxypropanamide
CID 113374820

Frequently Asked Questions

What is the IUPAC name of 2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide (CID 77017156) is 2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide is CC(C)(C)S(=O)(=O)Nc1ccc(CC(N)=NO)cc1.
What is the InChIKey of 2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide?
The InChIKey is MFFVCVTVLMGMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-12(2,3)19(17,18)15-10-6-4-9(5-7-10)8-11(13)14-16/h4-7,15-16H,8H2,1-3H3,(H2,13,14).
What are the key properties of 2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide?
2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide has a molecular weight of 285.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77017156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).