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

C24H31ClN4O4S — CID 23449490

IUPAC4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride
SMILESCOC1CCCN(CCCCS(=O)(=O)Nc2cccc(-c3n[nH]c(=O)c4ccccc34)c2)C1.Cl
InChIInChI=1S/C24H30N4O4S.ClH/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);1H
InChIKeyYDPLEBVUWPYSHQ-UHFFFAOYSA-N
MW507.06 g/mol
LogP3.64
Rot. Bonds9

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

4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride (PubChem CID 23449490) has the molecular formula C24H31ClN4O4S and a molecular weight of 507.06 g/mol. Its IUPAC name is 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride
PubChem CID23449490
Molecular FormulaC24H31ClN4O4S
Molecular Weight507.06 g/mol
Exact Mass506.18
IUPAC Name4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride
SMILESCOC1CCCN(CCCCS(=O)(=O)Nc2cccc(-c3n[nH]c(=O)c4ccccc34)c2)C1.Cl
InChIInChI=1S/C24H30N4O4S.ClH/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);1H
InChIKeyYDPLEBVUWPYSHQ-UHFFFAOYSA-N
XLogP3.64
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.06
LogP ≤ 53.64
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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Related Compounds

4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
CID 23449442
5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449738
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
CID 23449679
N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide
CID 23449520
1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride
CID 157040157
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
CID 23449742
3-methoxy-1-(4-phenylbutyl)piperidine
CID 137341272
2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide
CID 23449429
tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 157040003
7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-propoxyacetamide
CID 142008536
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518

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;hydrochloride?
The IUPAC name of 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride (CID 23449490) is 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride.
What is the SMILES notation for 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride?
The canonical SMILES for 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride is COC1CCCN(CCCCS(=O)(=O)Nc2cccc(-c3n[nH]c(=O)c4ccccc34)c2)C1.Cl.
What is the InChIKey of 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride?
The InChIKey is YDPLEBVUWPYSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S.ClH/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);1H.
What are the key properties of 4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride?
4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride has a molecular weight of 507.06 g/mol, XLogP of 3.64, 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;hydrochloride is sourced from PubChem (CID 23449490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).