N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide

C25H28Cl2N2O5S — CID 25107761

About N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide

N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 25107761) has the molecular formula C25H28Cl2N2O5S and a molecular weight of 539.48 g/mol. Its IUPAC name is N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
• PubChem CID: 25107761
• Molecular Formula: C25H28Cl2N2O5S
• Molecular Weight: 539.48 g/mol
• Exact Mass: 538.11
• IUPAC Name: N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2O)cc1
• InChI: InChI=1S/C25H28Cl2N2O5S/c1-35(32,33)28-20-7-9-22(10-8-20)34-17-21(30)16-29(15-19-4-2-3-5-25(19)31)13-12-18-6-11-23(26)24(27)14-18/h2-11,14,21,28,30-31H,12-13,15-17H2,1H3/t21-/m0/s1
• InChIKey: PVNKTEVKLYEYIV-NRFANRHFSA-N
• XLogP: 4.56
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 25107761) is N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2O)cc1.

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

The InChIKey is PVNKTEVKLYEYIV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28Cl2N2O5S/c1-35(32,33)28-20-7-9-22(10-8-20)34-17-21(30)16-29(15-19-4-2-3-5-25(19)31)13-12-18-6-11-23(26)24(27)14-18/h2-11,14,21,28,30-31H,12-13,15-17H2,1H3/t21-/m0/s1.

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

N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 539.48 g/mol, XLogP of 4.56, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 25107761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).