N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide

C21H28N2O4S2 — CID 59047772

IUPACN-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide
SMILESCSc1ccc(Oc2cc(CN(C(C)=O)S(C)(=O)=O)ccc2CN(C)C)cc1C
InChIInChI=1S/C21H28N2O4S2/c1-15-11-19(9-10-21(15)28-5)27-20-12-17(7-8-18(20)14-22(3)4)13-23(16(2)24)29(6,25)26/h7-12H,13-14H2,1-6H3
InChIKeyCCAQSLXDCGEJDG-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.88
Rot. Bonds8

About N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide

N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide (PubChem CID 59047772) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide
PubChem CID59047772
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide
SMILESCSc1ccc(Oc2cc(CN(C(C)=O)S(C)(=O)=O)ccc2CN(C)C)cc1C
InChIInChI=1S/C21H28N2O4S2/c1-15-11-19(9-10-21(15)28-5)27-20-12-17(7-8-18(20)14-22(3)4)13-23(16(2)24)29(6,25)26/h7-12H,13-14H2,1-6H3
InChIKeyCCAQSLXDCGEJDG-UHFFFAOYSA-N
XLogP3.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid
CID 59143844
1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine
CID 59143832
N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;methanesulfonic acid
CID 11440104
3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609220
3-(methoxymethyl)-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609060
N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid
CID 11222497
sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 159174221
4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 59143904
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693
2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
CID 58129633
(3-methyl-4-methylsulfanylphenyl) N-propan-2-ylcarbamate
CID 117060576
2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
CID 58129655

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide?
The IUPAC name of N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide (CID 59047772) is N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide is CSc1ccc(Oc2cc(CN(C(C)=O)S(C)(=O)=O)ccc2CN(C)C)cc1C.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide?
The InChIKey is CCAQSLXDCGEJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-15-11-19(9-10-21(15)28-5)27-20-12-17(7-8-18(20)14-22(3)4)13-23(16(2)24)29(6,25)26/h7-12H,13-14H2,1-6H3.
What are the key properties of N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide?
N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide has a molecular weight of 436.60 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide is sourced from PubChem (CID 59047772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).