N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide

C12H19N3O4S — CID 77044628

IUPACN'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=NO)C(C)C)cc1
InChIInChI=1S/C12H19N3O4S/c1-9(2)15(8-12(13)14-16)20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,16H,8H2,1-3H3,(H2,13,14)
InChIKeySHDBKFCYASEEEB-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.84
Rot. Bonds6

About N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide

N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide (PubChem CID 77044628) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide
PubChem CID77044628
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=NO)C(C)C)cc1
InChIInChI=1S/C12H19N3O4S/c1-9(2)15(8-12(13)14-16)20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,16H,8H2,1-3H3,(H2,13,14)
InChIKeySHDBKFCYASEEEB-UHFFFAOYSA-N
XLogP0.84
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.84
H-Bond Donors ≤ 52
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

N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide
CID 76987843
N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 76911536
N'-hydroxy-2-[2-(4-methoxyphenoxy)ethyl-propan-2-ylamino]ethanimidamide
CID 77073414
N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide
CID 80672135
4-hydroxy-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 125116690
2-[(5-fluoro-3-pyridinyl)sulfonyl-propan-2-ylamino]-N'-hydroxyethanimidamide
CID 77038138
2-[[4-(aminomethyl)phenyl]sulfonyl-propan-2-ylamino]acetamide
CID 43578991
N'-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanimidamide
CID 77038573
4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 99973102
2-[(2-amino-4-methoxyphenyl)sulfonyl-propan-2-ylamino]acetamide
CID 43576037
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-pentan-2-ylamino]acetamide
CID 4224
(2R)-2-[2-aminoethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 144510795

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide (CID 77044628) is N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide is COc1ccc(S(=O)(=O)N(CC(N)=NO)C(C)C)cc1.
What is the InChIKey of N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide?
The InChIKey is SHDBKFCYASEEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9(2)15(8-12(13)14-16)20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,16H,8H2,1-3H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide?
N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide has a molecular weight of 301.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide is sourced from PubChem (CID 77044628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).