N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide

C28H33F3N4O2S — CID 54265107

About N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide

N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (PubChem CID 54265107) has the molecular formula C28H33F3N4O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
• PubChem CID: 54265107
• Molecular Formula: C28H33F3N4O2S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
• SMILES: O=S(=O)(NCC1CCC(CNC2CCc3cc(F)c(F)cc3C2Cc2cnc[nH]2)CC1)c1ccccc1F
• InChI: InChI=1S/C28H33F3N4O2S/c29-24-3-1-2-4-28(24)38(36,37)35-15-19-7-5-18(6-8-19)14-33-27-10-9-20-11-25(30)26(31)13-22(20)23(27)12-21-16-32-17-34-21/h1-4,11,13,16-19,23,27,33,35H,5-10,12,14-15H2,(H,32,34)
• InChIKey: RGFBSEFCUQNCFL-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?

The IUPAC name of N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (CID 54265107) is N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide.

What is the SMILES notation for N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?

The canonical SMILES for N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is O=S(=O)(NCC1CCC(CNC2CCc3cc(F)c(F)cc3C2Cc2cnc[nH]2)CC1)c1ccccc1F.

What is the InChIKey of N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?

The InChIKey is RGFBSEFCUQNCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O2S/c29-24-3-1-2-4-28(24)38(36,37)35-15-19-7-5-18(6-8-19)14-33-27-10-9-20-11-25(30)26(31)13-22(20)23(27)12-21-16-32-17-34-21/h1-4,11,13,16-19,23,27,33,35H,5-10,12,14-15H2,(H,32,34).

What are the key properties of N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?

N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide has a molecular weight of 546.66 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 54265107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).