N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

C39H49ClF4N8O4S — CID 170954155

About N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 170954155) has the molecular formula C39H49ClF4N8O4S and a molecular weight of 837.38 g/mol. Its IUPAC name is N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 170954155
• Molecular Formula: C39H49ClF4N8O4S
• Molecular Weight: 837.38 g/mol
• Exact Mass: 836.32
• IUPAC Name: N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: CC1(O)CCN(c2nc(Nc3ccc(S(=O)(=O)NC4CCC(CN5CCN(c6ccc(C7CCCNC7=O)c(Cl)c6)CC5)CC4)cc3F)ncc2C(F)(F)F)CC1
• InChI: InChI=1S/C39H49ClF4N8O4S/c1-38(54)12-15-52(16-13-38)35-31(39(42,43)44)23-46-37(48-35)47-34-11-9-28(22-33(34)41)57(55,56)49-26-6-4-25(5-7-26)24-50-17-19-51(20-18-50)27-8-10-29(32(40)21-27)30-3-2-14-45-36(30)53/h8-11,21-23,25-26,30,49,54H,2-7,12-20,24H2,1H3,(H,45,53)(H,46,47,48)
• InChIKey: DIUPVSFMJGFXHL-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 143.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.38
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 170954155) is N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is CC1(O)CCN(c2nc(Nc3ccc(S(=O)(=O)NC4CCC(CN5CCN(c6ccc(C7CCCNC7=O)c(Cl)c6)CC5)CC4)cc3F)ncc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The InChIKey is DIUPVSFMJGFXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClF4N8O4S/c1-38(54)12-15-52(16-13-38)35-31(39(42,43)44)23-46-37(48-35)47-34-11-9-28(22-33(34)41)57(55,56)49-26-6-4-25(5-7-26)24-50-17-19-51(20-18-50)27-8-10-29(32(40)21-27)30-3-2-14-45-36(30)53/h8-11,21-23,25-26,30,49,54H,2-7,12-20,24H2,1H3,(H,45,53)(H,46,47,48).

What are the key properties of N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 837.38 g/mol, XLogP of 6.04, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[3-chloro-4-(2-oxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 170954155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).