N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide

C21H22N4O5S — CID 4876785

IUPACN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H22N4O5S/c1-30-17-10-9-14(13-18(17)31(28,29)25-11-5-2-6-12-25)22-21(27)19-15-7-3-4-8-16(15)20(26)24-23-19/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,22,27)(H,24,26)
InChIKeyCZXWEKRTGAVHJO-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.36
Rot. Bonds5

About N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide

N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 4876785) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID4876785
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H22N4O5S/c1-30-17-10-9-14(13-18(17)31(28,29)25-11-5-2-6-12-25)22-21(27)19-15-7-3-4-8-16(15)20(26)24-23-19/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,22,27)(H,24,26)
InChIKeyCZXWEKRTGAVHJO-UHFFFAOYSA-N
XLogP2.36
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide (CID 4876785) is N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide is COc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is CZXWEKRTGAVHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-30-17-10-9-14(13-18(17)31(28,29)25-11-5-2-6-12-25)22-21(27)19-15-7-3-4-8-16(15)20(26)24-23-19/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,22,27)(H,24,26).
What are the key properties of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide?
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 4876785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).