N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide

C29H33N5O4S — CID 90012518

About N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide

N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide (PubChem CID 90012518) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
• PubChem CID: 90012518
• Molecular Formula: C29H33N5O4S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.23
• IUPAC Name: N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
• SMILES: CC[C@H](C(=O)N1CCC(S(=O)(=O)c2ccc(N(C(=O)C3CNC3)c3cccnn3)cc2)CC1)c1ccccc1
• InChI: InChI=1S/C29H33N5O4S/c1-2-26(21-7-4-3-5-8-21)29(36)33-17-14-25(15-18-33)39(37,38)24-12-10-23(11-13-24)34(27-9-6-16-31-32-27)28(35)22-19-30-20-22/h3-13,16,22,25-26,30H,2,14-15,17-20H2,1H3/t26-/m0/s1
• InChIKey: ZJKRMQWVQADTGP-SANMLTNESA-N
• XLogP: 3.32
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide?

The IUPAC name of N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide (CID 90012518) is N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide.

What is the SMILES notation for N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide?

The canonical SMILES for N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide is CC[C@H](C(=O)N1CCC(S(=O)(=O)c2ccc(N(C(=O)C3CNC3)c3cccnn3)cc2)CC1)c1ccccc1.

What is the InChIKey of N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide?

The InChIKey is ZJKRMQWVQADTGP-SANMLTNESA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-2-26(21-7-4-3-5-8-21)29(36)33-17-14-25(15-18-33)39(37,38)24-12-10-23(11-13-24)34(27-9-6-16-31-32-27)28(35)22-19-30-20-22/h3-13,16,22,25-26,30H,2,14-15,17-20H2,1H3/t26-/m0/s1.

What are the key properties of N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide?

N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide is sourced from PubChem (CID 90012518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).