N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide

C27H36FN5O4S — CID 176822195

About N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide

N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide (PubChem CID 176822195) has the molecular formula C27H36FN5O4S and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide
• PubChem CID: 176822195
• Molecular Formula: C27H36FN5O4S
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.25
• IUPAC Name: N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide
• SMILES: O=S(=O)(N[C@H]1CCN(c2cccnn2)C[C@H]1OCC1CCC(c2cccc(F)c2)CC1)N1CC2(COC2)C1
• InChI: InChI=1S/C27H36FN5O4S/c28-23-4-1-3-22(13-23)21-8-6-20(7-9-21)15-37-25-14-32(26-5-2-11-29-30-26)12-10-24(25)31-38(34,35)33-16-27(17-33)18-36-19-27/h1-5,11,13,20-21,24-25,31H,6-10,12,14-19H2/t20?,21?,24-,25+/m0/s1
• InChIKey: SLTRPGSJPQJEON-JNNLDFGZSA-N
• XLogP: 2.72
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide?

The IUPAC name of N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide (CID 176822195) is N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide.

What is the SMILES notation for N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide?

The canonical SMILES for N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide is O=S(=O)(N[C@H]1CCN(c2cccnn2)C[C@H]1OCC1CCC(c2cccc(F)c2)CC1)N1CC2(COC2)C1.

What is the InChIKey of N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide?

The InChIKey is SLTRPGSJPQJEON-JNNLDFGZSA-N. The full InChI is InChI=1S/C27H36FN5O4S/c28-23-4-1-3-22(13-23)21-8-6-20(7-9-21)15-37-25-14-32(26-5-2-11-29-30-26)12-10-24(25)31-38(34,35)33-16-27(17-33)18-36-19-27/h1-5,11,13,20-21,24-25,31H,6-10,12,14-19H2/t20?,21?,24-,25+/m0/s1.

What are the key properties of N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide?

N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide has a molecular weight of 545.68 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide is sourced from PubChem (CID 176822195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).