N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide

C27H35FN4O4S2 — CID 58098171

About N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide

N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 58098171) has the molecular formula C27H35FN4O4S2 and a molecular weight of 562.73 g/mol. Its IUPAC name is N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide
• PubChem CID: 58098171
• Molecular Formula: C27H35FN4O4S2
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.21
• IUPAC Name: N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide
• SMILES: COc1ccc(OC)c(S(=O)(=O)NC[C@@H]2CCCC[C@H]2CN2CCN(c3nsc4cc(F)ccc34)CC2)c1
• InChI: InChI=1S/C27H35FN4O4S2/c1-35-22-8-10-24(36-2)26(16-22)38(33,34)29-17-19-5-3-4-6-20(19)18-31-11-13-32(14-12-31)27-23-9-7-21(28)15-25(23)37-30-27/h7-10,15-16,19-20,29H,3-6,11-14,17-18H2,1-2H3/t19-,20-/m0/s1
• InChIKey: PRDXAOJOZZGCTO-PMACEKPBSA-N
• XLogP: 4.36
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide?

The IUPAC name of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide (CID 58098171) is N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide.

What is the SMILES notation for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide?

The canonical SMILES for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NC[C@@H]2CCCC[C@H]2CN2CCN(c3nsc4cc(F)ccc34)CC2)c1.

What is the InChIKey of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide?

The InChIKey is PRDXAOJOZZGCTO-PMACEKPBSA-N. The full InChI is InChI=1S/C27H35FN4O4S2/c1-35-22-8-10-24(36-2)26(16-22)38(33,34)29-17-19-5-3-4-6-20(19)18-31-11-13-32(14-12-31)27-23-9-7-21(28)15-25(23)37-30-27/h7-10,15-16,19-20,29H,3-6,11-14,17-18H2,1-2H3/t19-,20-/m0/s1.

What are the key properties of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide?

N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 562.73 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 58098171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).