4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid

C13H18N2O3S — CID 89354883

IUPAC4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid
SMILESC/C(=N\O)C1(c2ccccc2)CCN(S(=O)O)CC1
InChIInChI=1S/C13H18N2O3S/c1-11(14-16)13(12-5-3-2-4-6-12)7-9-15(10-8-13)19(17)18/h2-6,16H,7-10H2,1H3,(H,17,18)/b14-11+
InChIKeyCEOUHZYSAITGDU-SDNWHVSQSA-N
MW282.36 g/mol
LogP2.01
Rot. Bonds3

About 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid

4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid (PubChem CID 89354883) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid.

Molecular Properties

Compound Name4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid
PubChem CID89354883
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid
SMILESC/C(=N\O)C1(c2ccccc2)CCN(S(=O)O)CC1
InChIInChI=1S/C13H18N2O3S/c1-11(14-16)13(12-5-3-2-4-6-12)7-9-15(10-8-13)19(17)18/h2-6,16H,7-10H2,1H3,(H,17,18)/b14-11+
InChIKeyCEOUHZYSAITGDU-SDNWHVSQSA-N
XLogP2.01
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid?
The IUPAC name of 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid (CID 89354883) is 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid.
What is the SMILES notation for 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid?
The canonical SMILES for 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid is C/C(=N\O)C1(c2ccccc2)CCN(S(=O)O)CC1.
What is the InChIKey of 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid?
The InChIKey is CEOUHZYSAITGDU-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-11(14-16)13(12-5-3-2-4-6-12)7-9-15(10-8-13)19(17)18/h2-6,16H,7-10H2,1H3,(H,17,18)/b14-11+.
What are the key properties of 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid?
4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid has a molecular weight of 282.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid is sourced from PubChem (CID 89354883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).