1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine

C14H18N4O3S — CID 166523579

IUPAC1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine
SMILESO=c1[nH]nc(N2CCC(CNS(=O)O)CC2)c2ccccc12
InChIInChI=1S/C14H18N4O3S/c19-14-12-4-2-1-3-11(12)13(16-17-14)18-7-5-10(6-8-18)9-15-22(20)21/h1-4,10,15H,5-9H2,(H,17,19)(H,20,21)
InChIKeyRZFDRDSUIVIKMK-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.87
Rot. Bonds4

About 1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine

1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine (PubChem CID 166523579) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine.

Molecular Properties

Compound Name1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine
PubChem CID166523579
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine
SMILESO=c1[nH]nc(N2CCC(CNS(=O)O)CC2)c2ccccc12
InChIInChI=1S/C14H18N4O3S/c19-14-12-4-2-1-3-11(12)13(16-17-14)18-7-5-10(6-8-18)9-15-22(20)21/h1-4,10,15H,5-9H2,(H,17,19)(H,20,21)
InChIKeyRZFDRDSUIVIKMK-UHFFFAOYSA-N
XLogP0.87
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine?
The IUPAC name of 1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine (CID 166523579) is 1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine.
What is the SMILES notation for 1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine?
The canonical SMILES for 1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine is O=c1[nH]nc(N2CCC(CNS(=O)O)CC2)c2ccccc12.
What is the InChIKey of 1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine?
The InChIKey is RZFDRDSUIVIKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c19-14-12-4-2-1-3-11(12)13(16-17-14)18-7-5-10(6-8-18)9-15-22(20)21/h1-4,10,15H,5-9H2,(H,17,19)(H,20,21).
What are the key properties of 1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine?
1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine has a molecular weight of 322.39 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-4-[4-[(sulfinoamino)methyl]piperidin-1-yl]-2H-phthalazine is sourced from PubChem (CID 166523579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).