N-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide

C18H22N2O3S2 — CID 44579486

IUPACN-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide
SMILESCN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc2c(c1)CCS2
InChIInChI=1S/C18H22N2O3S2/c1-20(2)12-14-10-15(19-25(3,21)22)4-6-17(14)23-16-5-7-18-13(11-16)8-9-24-18/h4-7,10-11,19H,8-9,12H2,1-3H3
InChIKeyHQMHNYZVKXRMSP-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.56
Rot. Bonds6

About N-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide

N-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide (PubChem CID 44579486) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide
PubChem CID44579486
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC NameN-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide
SMILESCN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc2c(c1)CCS2
InChIInChI=1S/C18H22N2O3S2/c1-20(2)12-14-10-15(19-25(3,21)22)4-6-17(14)23-16-5-7-18-13(11-16)8-9-24-18/h4-7,10-11,19H,8-9,12H2,1-3H3
InChIKeyHQMHNYZVKXRMSP-UHFFFAOYSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide
CID 18428690
N-(3-((dimethylamino)methyl)-4-(3-methyl-4-(methylthio)phenoxy)phenyl)methanesulfonamide
CID 23001840
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-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide
CID 18428677
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 18428708
1-(2-(5-Amino-2-(4-methanesulfonyl-phenoxy)-phenyl)-pyrrolidin-1-yl)-2,2,2-trifluoro-ethanone
CID 23145538
3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline
CID 23378692
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide
CID 142087975
4-(2,3-Dihydro-1-benzothiophen-5-yloxy)-3-(methylaminomethyl)benzenesulfonamide
CID 9924558
4-(2,3-Dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide
CID 10155692

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide (CID 44579486) is N-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide is CN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc2c(c1)CCS2.
What is the InChIKey of N-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide?
The InChIKey is HQMHNYZVKXRMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-20(2)12-14-10-15(19-25(3,21)22)4-6-17(14)23-16-5-7-18-13(11-16)8-9-24-18/h4-7,10-11,19H,8-9,12H2,1-3H3.
What are the key properties of N-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide?
N-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide has a molecular weight of 378.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1-benzothiophen-5-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 44579486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).