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

C25H28Cl2N2O5S — CID 25107955

IUPACN-[4-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(O)c2)cc1
InChIInChI=1S/C25H28Cl2N2O5S/c1-35(32,33)28-20-6-8-23(9-7-20)34-17-22(31)16-29(15-19-3-2-4-21(30)13-19)12-11-18-5-10-24(26)25(27)14-18/h2-10,13-14,22,28,30-31H,11-12,15-17H2,1H3/t22-/m1/s1
InChIKeyGCGKFTIWTCUWFE-JOCHJYFZSA-N
MW539.48 g/mol
LogP4.56
Rot. Bonds12

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

N-[4-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 25107955) has the molecular formula C25H28Cl2N2O5S and a molecular weight of 539.48 g/mol. Its IUPAC name is N-[4-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID25107955
Molecular FormulaC25H28Cl2N2O5S
Molecular Weight539.48 g/mol
Exact Mass538.11
IUPAC NameN-[4-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(O)c2)cc1
InChIInChI=1S/C25H28Cl2N2O5S/c1-35(32,33)28-20-6-8-23(9-7-20)34-17-22(31)16-29(15-19-3-2-4-21(30)13-19)12-11-18-5-10-24(26)25(27)14-18/h2-10,13-14,22,28,30-31H,11-12,15-17H2,1H3/t22-/m1/s1
InChIKeyGCGKFTIWTCUWFE-JOCHJYFZSA-N
XLogP4.56
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 25107955) is N-[4-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OC[C@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(O)c2)cc1.
What is the InChIKey of N-[4-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is GCGKFTIWTCUWFE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28Cl2N2O5S/c1-35(32,33)28-20-6-8-23(9-7-20)34-17-22(31)16-29(15-19-3-2-4-21(30)13-19)12-11-18-5-10-24(26)25(27)14-18/h2-10,13-14,22,28,30-31H,11-12,15-17H2,1H3/t22-/m1/s1.
What are the key properties of N-[4-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-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-[(2R)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 25107955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).