3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide

C29H30N4O4S — CID 98394146

About 3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide (PubChem CID 98394146) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide
• PubChem CID: 98394146
• Molecular Formula: C29H30N4O4S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.20
• IUPAC Name: 3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide
• SMILES: C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc2)C1
• InChI: InChI=1S/C29H30N4O4S/c1-20-16-21(2)18-32(17-20)38(36,37)24-14-12-23(13-15-24)30-28(34)27-25-10-6-7-11-26(25)29(35)33(31-27)19-22-8-4-3-5-9-22/h3-15,20-21H,16-19H2,1-2H3,(H,30,34)/t20-,21-/m0/s1
• InChIKey: RNXLMHDLAFKNSA-SFTDATJTSA-N
• XLogP: 4.36
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide?

The IUPAC name of 3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide (CID 98394146) is 3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide.

What is the SMILES notation for 3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide?

The canonical SMILES for 3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc2)C1.

What is the InChIKey of 3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide?

The InChIKey is RNXLMHDLAFKNSA-SFTDATJTSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-20-16-21(2)18-32(17-20)38(36,37)24-14-12-23(13-15-24)30-28(34)27-25-10-6-7-11-26(25)29(35)33(31-27)19-22-8-4-3-5-9-22/h3-15,20-21H,16-19H2,1-2H3,(H,30,34)/t20-,21-/m0/s1.

What are the key properties of 3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide?

3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 98394146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).