N-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline

C18H22N2O3S — CID 89331227

IUPACN-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline
SMILESC=C(Nc1c(C)cccc1OCCNC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-14-8-7-11-17(23-13-12-19-3)18(14)20-15(2)24(21,22)16-9-5-4-6-10-16/h4-11,19-20H,2,12-13H2,1,3H3
InChIKeyCOENHRGWKLEZLV-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.95
Rot. Bonds8

About N-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline

N-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline (PubChem CID 89331227) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline
PubChem CID89331227
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline
SMILESC=C(Nc1c(C)cccc1OCCNC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-14-8-7-11-17(23-13-12-19-3)18(14)20-15(2)24(21,22)16-9-5-4-6-10-16/h4-11,19-20H,2,12-13H2,1,3H3
InChIKeyCOENHRGWKLEZLV-UHFFFAOYSA-N
XLogP2.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(2-methylphenoxy)ethanamine;hydrochloride
CID 17178031
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
CID 11461668
2-(2-benzylphenoxy)-N-methylethanamine
CID 12660328
2-[[2-(benzenesulfonyl)-1H-indol-4-yl]oxy]-N-methylethanamine;hydrochloride
CID 69367839
2-(2-ethylphenoxy)-N-methylethanamine;hydrochloride
CID 44665206
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
2-chloro-N-[2-methyl-6-(2-methylpropoxy)phenyl]acetamide
CID 14279893
N-methyl-3-naphthalen-1-yloxypropan-1-amine;oxalic acid
CID 2949357
2-(2-methoxyphenoxy)-N-methylethanamine;hydrochloride
CID 19749083
2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate
CID 55326748
2-amino-6-[2-(methylamino)ethoxy]phenol
CID 58657538
1-methyl-3-[2-methyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]urea
CID 139783466

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline?
The IUPAC name of N-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline (CID 89331227) is N-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline.
What is the SMILES notation for N-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline?
The canonical SMILES for N-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline is C=C(Nc1c(C)cccc1OCCNC)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline?
The InChIKey is COENHRGWKLEZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-14-8-7-11-17(23-13-12-19-3)18(14)20-15(2)24(21,22)16-9-5-4-6-10-16/h4-11,19-20H,2,12-13H2,1,3H3.
What are the key properties of N-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline?
N-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline has a molecular weight of 346.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)ethenyl]-2-methyl-6-[2-(methylamino)ethoxy]aniline is sourced from PubChem (CID 89331227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).