N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide

C27H28ClF3N2O5S — CID 67555817

About N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide (PubChem CID 67555817) has the molecular formula C27H28ClF3N2O5S and a molecular weight of 585.04 g/mol. Its IUPAC name is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide
• PubChem CID: 67555817
• Molecular Formula: C27H28ClF3N2O5S
• Molecular Weight: 585.04 g/mol
• Exact Mass: 584.14
• IUPAC Name: N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide
• SMILES: COc1cc(-c2cccc(CC(F)(F)F)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
• InChI: InChI=1S/C27H28ClF3N2O5S/c1-33-10-9-20(16-33)38-23-12-19(7-8-22(23)28)32-39(34,35)26-14-25(37-3)24(36-2)13-21(26)18-6-4-5-17(11-18)15-27(29,30)31/h4-8,11-14,20,32H,9-10,15-16H2,1-3H3/t20-/m1/s1
• InChIKey: MDHUQWWOZGAAMD-HXUWFJFHSA-N
• XLogP: 6.01
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.04
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide?

The IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide (CID 67555817) is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide.

What is the SMILES notation for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide?

The canonical SMILES for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide is COc1cc(-c2cccc(CC(F)(F)F)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC.

What is the InChIKey of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide?

The InChIKey is MDHUQWWOZGAAMD-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28ClF3N2O5S/c1-33-10-9-20(16-33)38-23-12-19(7-8-22(23)28)32-39(34,35)26-14-25(37-3)24(36-2)13-21(26)18-6-4-5-17(11-18)15-27(29,30)31/h4-8,11-14,20,32H,9-10,15-16H2,1-3H3/t20-/m1/s1.

What are the key properties of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide?

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide has a molecular weight of 585.04 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(2,2,2-trifluoroethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 67555817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).