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

C18H24N2O3S2 — CID 23001840

IUPACN-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide
SMILESCSc1ccc(Oc2ccc(NS(C)(=O)=O)cc2CN(C)C)cc1C
InChIInChI=1S/C18H24N2O3S2/c1-13-10-16(7-9-18(13)24-4)23-17-8-6-15(19-25(5,21)22)11-14(17)12-20(2)3/h6-11,19H,12H2,1-5H3
InChIKeyWJIJJUDGKSDLGZ-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.94
Rot. Bonds7

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

N-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide (PubChem CID 23001840) has the molecular formula C18H24N2O3S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide
PubChem CID23001840
Molecular FormulaC18H24N2O3S2
Molecular Weight380.54 g/mol
Exact Mass380.12
IUPAC NameN-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide
SMILESCSc1ccc(Oc2ccc(NS(C)(=O)=O)cc2CN(C)C)cc1C
InChIInChI=1S/C18H24N2O3S2/c1-13-10-16(7-9-18(13)24-4)23-17-8-6-15(19-25(5,21)22)11-14(17)12-20(2)3/h6-11,19H,12H2,1-5H3
InChIKeyWJIJJUDGKSDLGZ-UHFFFAOYSA-N
XLogP3.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-((Dimethylamino)methyl)-4-(3-methyl-4-(methylthio)phenoxy)benzenesulfonamide
CID 9969177
2-(2-((Dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)-benzenamine
CID 24750311
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-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide
CID 18428690
2-(2-((Dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)-benzenamine
CID 24750421
2-(2'-((Dimethylamino)methyl)-4'-(3-[18F]fluoropropoxy)-phenylthio)benzenamine
CID 24748888
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)-4-(3-methyl-4-(methylsulfinyl)phenoxy)benzenesulfonamide
CID 44579613

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide (CID 23001840) is N-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide is CSc1ccc(Oc2ccc(NS(C)(=O)=O)cc2CN(C)C)cc1C.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide?
The InChIKey is WJIJJUDGKSDLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S2/c1-13-10-16(7-9-18(13)24-4)23-17-8-6-15(19-25(5,21)22)11-14(17)12-20(2)3/h6-11,19H,12H2,1-5H3.
What are the key properties of N-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide?
N-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide has a molecular weight of 380.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanesulfonamide is sourced from PubChem (CID 23001840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).