4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide

C24H30N4O4S — CID 23449442

IUPAC4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
SMILESCOC1CCCN(CCCCS(=O)(=O)Nc2cccc(-c3n[nH]c(=O)c4ccccc34)c2)C1
InChIInChI=1S/C24H30N4O4S/c1-32-20-10-7-14-28(17-20)13-4-5-15-33(30,31)27-19-9-6-8-18(16-19)23-21-11-2-3-12-22(21)24(29)26-25-23/h2-3,6,8-9,11-12,16,20,27H,4-5,7,10,13-15,17H2,1H3,(H,26,29)
InChIKeyGOYVBPBDIKVDCI-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.22
Rot. Bonds9

About 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide

4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide (PubChem CID 23449442) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
PubChem CID23449442
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
SMILESCOC1CCCN(CCCCS(=O)(=O)Nc2cccc(-c3n[nH]c(=O)c4ccccc34)c2)C1
InChIInChI=1S/C24H30N4O4S/c1-32-20-10-7-14-28(17-20)13-4-5-15-33(30,31)27-19-9-6-8-18(16-19)23-21-11-2-3-12-22(21)24(29)26-25-23/h2-3,6,8-9,11-12,16,20,27H,4-5,7,10,13-15,17H2,1H3,(H,26,29)
InChIKeyGOYVBPBDIKVDCI-UHFFFAOYSA-N
XLogP3.22
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide?
The IUPAC name of 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide (CID 23449442) is 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide?
The canonical SMILES for 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide is COC1CCCN(CCCCS(=O)(=O)Nc2cccc(-c3n[nH]c(=O)c4ccccc34)c2)C1.
What is the InChIKey of 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide?
The InChIKey is GOYVBPBDIKVDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-32-20-10-7-14-28(17-20)13-4-5-15-33(30,31)27-19-9-6-8-18(16-19)23-21-11-2-3-12-22(21)24(29)26-25-23/h2-3,6,8-9,11-12,16,20,27H,4-5,7,10,13-15,17H2,1H3,(H,26,29).
What are the key properties of 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide?
4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide has a molecular weight of 470.60 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 23449442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).