N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

C19H24Cl2N2O4S — CID 2129

IUPACN-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C19H24Cl2N2O4S/c1-23(10-9-14-3-8-18(20)19(21)11-14)12-16(24)13-27-17-6-4-15(5-7-17)22-28(2,25)26/h3-8,11,16,22,24H,9-10,12-13H2,1-2H3
InChIKeyBQBSHJUQVIWEFM-UHFFFAOYSA-N
MW447.38 g/mol
LogP3.28
Rot. Bonds10

About N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 2129) has the molecular formula C19H24Cl2N2O4S and a molecular weight of 447.38 g/mol. Its IUPAC name is N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID2129
Molecular FormulaC19H24Cl2N2O4S
Molecular Weight447.38 g/mol
Exact Mass446.08
IUPAC NameN-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C19H24Cl2N2O4S/c1-23(10-9-14-3-8-18(20)19(21)11-14)12-16(24)13-27-17-6-4-15(5-7-17)22-28(2,25)26/h3-8,11,16,22,24H,9-10,12-13H2,1-2H3
InChIKeyBQBSHJUQVIWEFM-UHFFFAOYSA-N
XLogP3.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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-(3-fluorobenzyl)-3,4-dichlorophenylethylamino)-2-propanol
CID 25107831
(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-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 2129) is N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is BQBSHJUQVIWEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N2O4S/c1-23(10-9-14-3-8-18(20)19(21)11-14)12-16(24)13-27-17-6-4-15(5-7-17)22-28(2,25)26/h3-8,11,16,22,24H,9-10,12-13H2,1-2H3.
What are the key properties of N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 447.38 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 2129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).