4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C32H32ClF4N5O5S — CID 139433517

About 4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433517) has the molecular formula C32H32ClF4N5O5S and a molecular weight of 710.15 g/mol. Its IUPAC name is 4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 139433517
• Molecular Formula: C32H32ClF4N5O5S
• Molecular Weight: 710.15 g/mol
• Exact Mass: 709.17
• IUPAC Name: 4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@@](O)(c4cccc(C(F)(F)F)c4)C[C@@H]3N)cc2F)c(OC)c1
• InChI: InChI=1S/C32H32ClF4N5O5S/c1-46-22-7-6-19(28(13-22)47-2)17-42(30-9-11-39-18-40-30)48(44,45)29-14-23(33)27(15-24(29)34)41-26-8-10-31(43,16-25(26)38)20-4-3-5-21(12-20)32(35,36)37/h3-7,9,11-15,18,25-26,41,43H,8,10,16-17,38H2,1-2H3/t25-,26-,31-/m0/s1
• InChIKey: SKFITZDHDHYNQA-LNFMTQTQSA-N
• XLogP: 5.88
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.15
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433517) is 4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@@](O)(c4cccc(C(F)(F)F)c4)C[C@@H]3N)cc2F)c(OC)c1.

What is the InChIKey of 4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is SKFITZDHDHYNQA-LNFMTQTQSA-N. The full InChI is InChI=1S/C32H32ClF4N5O5S/c1-46-22-7-6-19(28(13-22)47-2)17-42(30-9-11-39-18-40-30)48(44,45)29-14-23(33)27(15-24(29)34)41-26-8-10-31(43,16-25(26)38)20-4-3-5-21(12-20)32(35,36)37/h3-7,9,11-15,18,25-26,41,43H,8,10,16-17,38H2,1-2H3/t25-,26-,31-/m0/s1.

What are the key properties of 4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 710.15 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2S,4S)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).