N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide

C30H36FN3O4S — CID 54330575

About N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide

N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (PubChem CID 54330575) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
• PubChem CID: 54330575
• Molecular Formula: C30H36FN3O4S
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
• SMILES: O=S(=O)(NCC1CCC(CNC2CCc3cc(O)c(O)cc3C2Cc2cccnc2)CC1)c1ccccc1F
• InChI: InChI=1S/C30H36FN3O4S/c31-26-5-1-2-6-30(26)39(37,38)34-19-21-9-7-20(8-10-21)18-33-27-12-11-23-15-28(35)29(36)16-24(23)25(27)14-22-4-3-13-32-17-22/h1-6,13,15-17,20-21,25,27,33-36H,7-12,14,18-19H2
• InChIKey: SYAWIYARYBEQAD-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 111.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?

The IUPAC name of N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (CID 54330575) is N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide.

What is the SMILES notation for N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?

The canonical SMILES for N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is O=S(=O)(NCC1CCC(CNC2CCc3cc(O)c(O)cc3C2Cc2cccnc2)CC1)c1ccccc1F.

What is the InChIKey of N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?

The InChIKey is SYAWIYARYBEQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c31-26-5-1-2-6-30(26)39(37,38)34-19-21-9-7-20(8-10-21)18-33-27-12-11-23-15-28(35)29(36)16-24(23)25(27)14-22-4-3-13-32-17-22/h1-6,13,15-17,20-21,25,27,33-36H,7-12,14,18-19H2.

What are the key properties of N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?

N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide has a molecular weight of 553.70 g/mol, XLogP of 4.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 54330575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).