N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide

C16H20N2O3S2 — CID 18428690

IUPACN-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide
SMILESCNCc1cc(NS(C)(=O)=O)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C16H20N2O3S2/c1-17-11-12-10-13(18-23(3,19)20)4-9-16(12)21-14-5-7-15(22-2)8-6-14/h4-10,17-18H,11H2,1-3H3
InChIKeySNPSZRHSFIRMEF-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.29
Rot. Bonds7

About N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide

N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide (PubChem CID 18428690) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide
PubChem CID18428690
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC NameN-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide
SMILESCNCc1cc(NS(C)(=O)=O)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C16H20N2O3S2/c1-17-11-12-10-13(18-23(3,19)20)4-9-16(12)21-14-5-7-15(22-2)8-6-14/h4-10,17-18H,11H2,1-3H3
InChIKeySNPSZRHSFIRMEF-UHFFFAOYSA-N
XLogP3.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-piperidin-4-yl-2H-chromen-6-yl)benzenesulfonamide
CID 11164580
N-(3-((dimethylamino)methyl)-4-(4-(trifluoromethyl)phenoxy)phenyl)methanesulfonamide
CID 10110820
N-(4-(2,3-dihydrobenzo[b][1,4]oxathiin-7-yloxy)-3-((dimethylamino)methyl)phenyl)methanesulfonamide
CID 10200680
N-(3-((dimethylamino)methyl)-4-(3-methyl-4-(methylthio)phenoxy)phenyl)methanesulfonamide
CID 23001840
N-(3-(2-aminoethyl)-4-methoxyphenyl)benzenesulfonamide
CID 11849204
N-[4-(4-chloro-2-methylphenoxy)-3-(methylaminomethyl)phenyl]methanesulfonamide
CID 44455590
N-(3-((dimethylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)methanesulfonamide
CID 44579444
N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide
CID 44579445
N-(4-(3-fluoro-4-(methylthio)phenoxy)-3-((methylamino)methyl)phenyl)methanesulfonamide
CID 44579446
N-(4-(2,3-dihydrobenzo[b]thiophen-5-yloxy)-3-((dimethylamino)methyl)phenyl)methanesulfonamide
CID 44579486
3-((dimethylamino)methyl)-N-methyl-4-(4-(methylthio)phenoxy)benzenesulfonamide
CID 44579564
3-((dimethylamino)methyl)-N-methyl-4-(4-(methylsulfinyl)phenoxy)benzenesulfonamide
CID 44579565

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide (CID 18428690) is N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide is CNCc1cc(NS(C)(=O)=O)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide?
The InChIKey is SNPSZRHSFIRMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-17-11-12-10-13(18-23(3,19)20)4-9-16(12)21-14-5-7-15(22-2)8-6-14/h4-10,17-18H,11H2,1-3H3.
What are the key properties of N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide?
N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide has a molecular weight of 352.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide is sourced from PubChem (CID 18428690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).