N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide

C25H25Cl2F3N2O4S — CID 68957428

About N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide

N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 68957428) has the molecular formula C25H25Cl2F3N2O4S and a molecular weight of 577.45 g/mol. Its IUPAC name is N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
• PubChem CID: 68957428
• Molecular Formula: C25H25Cl2F3N2O4S
• Molecular Weight: 577.45 g/mol
• Exact Mass: 576.09
• IUPAC Name: N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCC(Cc2ccc(F)c(F)c2F)c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C25H25Cl2F3N2O4S/c1-37(34,35)32-18-4-6-20(7-5-18)36-14-19(33)13-31-12-17(15-2-8-21(26)22(27)11-15)10-16-3-9-23(28)25(30)24(16)29/h2-9,11,17,19,31-33H,10,12-14H2,1H3/t17?,19-/m0/s1
• InChIKey: RQANXJCZYCDWML-NNBQYGFHSA-N
• XLogP: 5.14
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.45
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 68957428) is N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCC(Cc2ccc(F)c(F)c2F)c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?

The InChIKey is RQANXJCZYCDWML-NNBQYGFHSA-N. The full InChI is InChI=1S/C25H25Cl2F3N2O4S/c1-37(34,35)32-18-4-6-20(7-5-18)36-14-19(33)13-31-12-17(15-2-8-21(26)22(27)11-15)10-16-3-9-23(28)25(30)24(16)29/h2-9,11,17,19,31-33H,10,12-14H2,1H3/t17?,19-/m0/s1.

What are the key properties of N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?

N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 577.45 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 68957428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).