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

C25H27Cl2FN2O4S — CID 25107831

IUPACN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(F)c2)cc1
InChIInChI=1S/C25H27Cl2FN2O4S/c1-35(32,33)29-21-6-8-23(9-7-21)34-17-22(31)16-30(15-19-3-2-4-20(28)13-19)12-11-18-5-10-24(26)25(27)14-18/h2-10,13-14,22,29,31H,11-12,15-17H2,1H3/t22-/m0/s1
InChIKeyWWGZWGCAWTUHCL-QFIPXVFZSA-N
MW541.47 g/mol
LogP4.99
Rot. Bonds12

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

N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 25107831) has the molecular formula C25H27Cl2FN2O4S and a molecular weight of 541.47 g/mol. Its IUPAC name is N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID25107831
Molecular FormulaC25H27Cl2FN2O4S
Molecular Weight541.47 g/mol
Exact Mass540.11
IUPAC NameN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(F)c2)cc1
InChIInChI=1S/C25H27Cl2FN2O4S/c1-35(32,33)29-21-6-8-23(9-7-21)34-17-22(31)16-30(15-19-3-2-4-20(28)13-19)12-11-18-5-10-24(26)25(27)14-18/h2-10,13-14,22,29,31H,11-12,15-17H2,1H3/t22-/m0/s1
InChIKeyWWGZWGCAWTUHCL-QFIPXVFZSA-N
XLogP4.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.47
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide with MolForge

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Related Compounds

(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-butyl-3,4-dichlorophenylethylamino)-2-propanol
CID 9870145
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
CID 11189693
(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-ethyl-3,4-dichlorophenylethylamino)-2-propanol
CID 25107697
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
CID 25107759
(S)-1-(4-Methanesulfonamidophenoxy)3-(N-propyl-3,4-dichlorophenylethylamino)-2-propanol
CID 25108017
1-(4-methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol
CID 2129
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
CID 25107760
(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-(2-hydroxyethyl)-3,4-dichlorophenylethylamino)-2-propanol
CID 25107698
(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-(2-hydroxybenzyl)-3,4-dichlorophenylethylamino)-2-propanol
CID 25107761
(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-(2,6-difluorobenzyl)-3,4-dichlorophenylethylamino)-2-propanol
CID 25107832
(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-(2,3,4,5,6-pentafluorobenzyl)-3,4-dichlorophenylethylamino)-2-propanol
CID 25107893
(R)-1-(4-Methanesulfonamidophenoxy)-3-(N-(3-hydroxybenzyl)-3,4-dichlorophenylethylamino)-2-propanol
CID 25107955

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 25107831) is N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(F)c2)cc1.
What is the InChIKey of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is WWGZWGCAWTUHCL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27Cl2FN2O4S/c1-35(32,33)29-21-6-8-23(9-7-21)34-17-22(31)16-30(15-19-3-2-4-20(28)13-19)12-11-18-5-10-24(26)25(27)14-18/h2-10,13-14,22,29,31H,11-12,15-17H2,1H3/t22-/m0/s1.
What are the key properties of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 541.47 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 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)ethyl-[(3-fluorophenyl)methyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 25107831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).