4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline

C12H19NO4S — CID 63855745

IUPAC4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline
SMILESCOCCCS(=O)(=O)Cc1cc(N)ccc1OC
InChIInChI=1S/C12H19NO4S/c1-16-6-3-7-18(14,15)9-10-8-11(13)4-5-12(10)17-2/h4-5,8H,3,6-7,9,13H2,1-2H3
InChIKeyAYPZGPPOBLINES-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.23
Rot. Bonds7

About 4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline

4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline (PubChem CID 63855745) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline.

Molecular Properties

Compound Name4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline
PubChem CID63855745
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline
SMILESCOCCCS(=O)(=O)Cc1cc(N)ccc1OC
InChIInChI=1S/C12H19NO4S/c1-16-6-3-7-18(14,15)9-10-8-11(13)4-5-12(10)17-2/h4-5,8H,3,6-7,9,13H2,1-2H3
InChIKeyAYPZGPPOBLINES-UHFFFAOYSA-N
XLogP1.23
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline
CID 55260925
1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone
CID 60776413
3-methoxy-4-(2-methoxyethylsulfonylmethyl)aniline
CID 114112344
[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine
CID 65344155
3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
CID 107751659
4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline
CID 62770354
3-(2-amino-2-methylpropyl)-4-methoxyaniline
CID 84665627
3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444077
N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine
CID 64646928
4-amino-1-methoxy-2-[(sulfamoylamino)methyl]benzene
CID 114958694
3-(2-ethylsulfonylethoxy)-4-methoxyaniline
CID 43807344

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline?
The IUPAC name of 4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline (CID 63855745) is 4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline.
What is the SMILES notation for 4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline?
The canonical SMILES for 4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline is COCCCS(=O)(=O)Cc1cc(N)ccc1OC.
What is the InChIKey of 4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline?
The InChIKey is AYPZGPPOBLINES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-16-6-3-7-18(14,15)9-10-8-11(13)4-5-12(10)17-2/h4-5,8H,3,6-7,9,13H2,1-2H3.
What are the key properties of 4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline?
4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline has a molecular weight of 273.35 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline is sourced from PubChem (CID 63855745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).