N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

C21H28Cl2N2O4S — CID 25107760

IUPACN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCC(C)N(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H28Cl2N2O4S/c1-15(2)25(11-10-16-4-9-20(22)21(23)12-16)13-18(26)14-29-19-7-5-17(6-8-19)24-30(3,27)28/h4-9,12,15,18,24,26H,10-11,13-14H2,1-3H3/t18-/m0/s1
InChIKeyWOHKJBQMRNLVHV-SFHVURJKSA-N
MW475.44 g/mol
LogP4.06
Rot. Bonds11

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

N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 25107760) has the molecular formula C21H28Cl2N2O4S and a molecular weight of 475.44 g/mol. Its IUPAC name is N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID25107760
Molecular FormulaC21H28Cl2N2O4S
Molecular Weight475.44 g/mol
Exact Mass474.11
IUPAC NameN-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCC(C)N(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H28Cl2N2O4S/c1-15(2)25(11-10-16-4-9-20(22)21(23)12-16)13-18(26)14-29-19-7-5-17(6-8-19)24-30(3,27)28/h4-9,12,15,18,24,26H,10-11,13-14H2,1-3H3/t18-/m0/s1
InChIKeyWOHKJBQMRNLVHV-SFHVURJKSA-N
XLogP4.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 25107760) is N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CC(C)N(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is WOHKJBQMRNLVHV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28Cl2N2O4S/c1-15(2)25(11-10-16-4-9-20(22)21(23)12-16)13-18(26)14-29-19-7-5-17(6-8-19)24-30(3,27)28/h4-9,12,15,18,24,26H,10-11,13-14H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 475.44 g/mol, XLogP of 4.06, 11 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-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 25107760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).