5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide

C13H12ClN3O3S — CID 172625616

IUPAC5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide
SMILESCOc1ccc(S(=O)c2cc(Cl)cnc2C(N)=NO)cc1
InChIInChI=1S/C13H12ClN3O3S/c1-20-9-2-4-10(5-3-9)21(19)11-6-8(14)7-16-12(11)13(15)17-18/h2-7,18H,1H3,(H2,15,17)
InChIKeyFVJRCKLRQFBVLR-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.00
Rot. Bonds4

About 5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide

5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide (PubChem CID 172625616) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide.

Molecular Properties

Compound Name5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide
PubChem CID172625616
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide
SMILESCOc1ccc(S(=O)c2cc(Cl)cnc2C(N)=NO)cc1
InChIInChI=1S/C13H12ClN3O3S/c1-20-9-2-4-10(5-3-9)21(19)11-6-8(14)7-16-12(11)13(15)17-18/h2-7,18H,1H3,(H2,15,17)
InChIKeyFVJRCKLRQFBVLR-UHFFFAOYSA-N
XLogP2.00
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.00
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

3-(benzenesulfinyl)-5-chloro-N'-hydroxypyridine-2-carboximidamide
CID 172625617
5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfanylpyridine-2-carboximidamide
CID 172625623
2-chloro-N'-hydroxy-4-[(4-methoxyphenyl)methoxy]benzenecarboximidamide
CID 76981512
[[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate
CID 2800140
2-chloro-N'-hydroxy-4-(4-methoxy-N-methylanilino)benzenecarboximidamide
CID 76981453
N'-hydroxy-5-methoxypyridine-2-carboximidamide
CID 135743705
N'-hydroxy-4-methoxybenzenecarboximidamide
CID 5374066
2-amino-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 83385991
5-(3,5-dimethoxyphenoxy)-N'-hydroxypyridine-2-carboximidamide
CID 136990840
N'-hydroxy-4-(4-methoxyphenoxy)benzenecarboximidamide
CID 43188223
3,5-dichloro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 29285859
3,5-dichloro-N-(4-methoxyphenyl)-N-methylpyridin-2-amine
CID 70584896

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide?
The IUPAC name of 5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide (CID 172625616) is 5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide.
What is the SMILES notation for 5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide?
The canonical SMILES for 5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide is COc1ccc(S(=O)c2cc(Cl)cnc2C(N)=NO)cc1.
What is the InChIKey of 5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide?
The InChIKey is FVJRCKLRQFBVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-20-9-2-4-10(5-3-9)21(19)11-6-8(14)7-16-12(11)13(15)17-18/h2-7,18H,1H3,(H2,15,17).
What are the key properties of 5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide?
5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide has a molecular weight of 325.78 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-hydroxy-3-(4-methoxyphenyl)sulfinylpyridine-2-carboximidamide is sourced from PubChem (CID 172625616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).