N'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide

C10H14N2O3S — CID 76798791

IUPACN'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide
SMILESCS(=O)(=O)Cc1cccc(CC(N)=NO)c1
InChIInChI=1S/C10H14N2O3S/c1-16(14,15)7-9-4-2-3-8(5-9)6-10(11)12-13/h2-5,13H,6-7H2,1H3,(H2,11,12)
InChIKeyNYSPKHAMMNBSND-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.52
Rot. Bonds4

About N'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide

N'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide (PubChem CID 76798791) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is N'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide
PubChem CID76798791
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC NameN'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide
SMILESCS(=O)(=O)Cc1cccc(CC(N)=NO)c1
InChIInChI=1S/C10H14N2O3S/c1-16(14,15)7-9-4-2-3-8(5-9)6-10(11)12-13/h2-5,13H,6-7H2,1H3,(H2,11,12)
InChIKeyNYSPKHAMMNBSND-UHFFFAOYSA-N
XLogP0.52
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.52
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

2-(3-chlorophenyl)-N'-hydroxyethanimidamide
CID 16775239
2-[3-(methylsulfonylmethyl)phenyl]ethanol
CID 117305725
N'-hydroxy-2-(3-methoxyphenyl)ethanimidamide
CID 4601584
N'-hydroxy-2-(3-methoxyphenyl)ethanimidamide;hydrochloride
CID 57368856
N'-hydroxy-2-phenylethanimidamide
CID 6074309
N'-hydroxy-2-(3-nitrophenyl)ethanimidamide
CID 87295846
N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate
CID 160690063
2-(methylamino)-1-[3-(methylsulfonylmethyl)phenyl]ethanol
CID 117360561
N-[2-acetamido-4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetamide
CID 134117290
3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline
CID 163663288
2-amino-4-(methylsulfonylmethyl)phenol
CID 117221684
3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 120609991

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide (CID 76798791) is N'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide is CS(=O)(=O)Cc1cccc(CC(N)=NO)c1.
What is the InChIKey of N'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide?
The InChIKey is NYSPKHAMMNBSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-16(14,15)7-9-4-2-3-8(5-9)6-10(11)12-13/h2-5,13H,6-7H2,1H3,(H2,11,12).
What are the key properties of N'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide?
N'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide has a molecular weight of 242.30 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[3-(methylsulfonylmethyl)phenyl]ethanimidamide is sourced from PubChem (CID 76798791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).