4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide

C26H34ClN5O4S — CID 168964005

About 4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide

4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide (PubChem CID 168964005) has the molecular formula C26H34ClN5O4S and a molecular weight of 548.11 g/mol. Its IUPAC name is 4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide
• PubChem CID: 168964005
• Molecular Formula: C26H34ClN5O4S
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.20
• IUPAC Name: 4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide
• SMILES: O=c1c(Cl)c(NC[C@H]2COC[C@H]3CC[C@H]32)cnn1C1CCN(S(=O)(=O)N(c2ccccc2)C2CC2)CC1
• InChI: InChI=1S/C26H34ClN5O4S/c27-25-24(28-14-19-17-36-16-18-6-9-23(18)19)15-29-31(26(25)33)20-10-12-30(13-11-20)37(34,35)32(22-7-8-22)21-4-2-1-3-5-21/h1-5,15,18-20,22-23,28H,6-14,16-17H2/t18-,19+,23-/m1/s1
• InChIKey: GYOOTYWHFIMSLJ-SELNLUPBSA-N
• XLogP: 3.53
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide?

The IUPAC name of 4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide (CID 168964005) is 4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide.

What is the SMILES notation for 4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide?

The canonical SMILES for 4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide is O=c1c(Cl)c(NC[C@H]2COC[C@H]3CC[C@H]32)cnn1C1CCN(S(=O)(=O)N(c2ccccc2)C2CC2)CC1.

What is the InChIKey of 4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide?

The InChIKey is GYOOTYWHFIMSLJ-SELNLUPBSA-N. The full InChI is InChI=1S/C26H34ClN5O4S/c27-25-24(28-14-19-17-36-16-18-6-9-23(18)19)15-29-31(26(25)33)20-10-12-30(13-11-20)37(34,35)32(22-7-8-22)21-4-2-1-3-5-21/h1-5,15,18-20,22-23,28H,6-14,16-17H2/t18-,19+,23-/m1/s1.

What are the key properties of 4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide?

4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide has a molecular weight of 548.11 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide is sourced from PubChem (CID 168964005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).