3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline

C13H21NO4S — CID 64629532

IUPAC3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCCOc1cc(NC(C)CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C13H21NO4S/c1-5-18-13-8-11(6-7-12(13)17-3)14-10(2)9-19(4,15)16/h6-8,10,14H,5,9H2,1-4H3
InChIKeyFWISFTMVOPJQAP-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.94
Rot. Bonds7

About 3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline

3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline (PubChem CID 64629532) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline.

Molecular Properties

Compound Name3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline
PubChem CID64629532
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCCOc1cc(NC(C)CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C13H21NO4S/c1-5-18-13-8-11(6-7-12(13)17-3)14-10(2)9-19(4,15)16/h6-8,10,14H,5,9H2,1-4H3
InChIKeyFWISFTMVOPJQAP-UHFFFAOYSA-N
XLogP1.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline
CID 115917397
4-ethoxy-3-methoxy-N-(1-methoxypropan-2-yl)aniline
CID 62536992
N-(4-ethoxy-3-methoxyphenyl)propane-2-sulfonamide
CID 62997998
3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534427
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
3-(3-ethoxy-4-methoxyanilino)-2-methylbutan-2-ol
CID 65337928
2-(3-ethoxy-4-methoxyanilino)butanoic acid
CID 115352840
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
N-(1-ethoxypropan-2-yl)-3,4-dimethoxyaniline
CID 115917084
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
3-ethoxy-N-[4-(furan-2-yl)butan-2-yl]-4-methoxyaniline
CID 43729965

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline?
The IUPAC name of 3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline (CID 64629532) is 3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline.
What is the SMILES notation for 3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline?
The canonical SMILES for 3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline is CCOc1cc(NC(C)CS(C)(=O)=O)ccc1OC.
What is the InChIKey of 3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline?
The InChIKey is FWISFTMVOPJQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-5-18-13-8-11(6-7-12(13)17-3)14-10(2)9-19(4,15)16/h6-8,10,14H,5,9H2,1-4H3.
What are the key properties of 3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline?
3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline has a molecular weight of 287.38 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline is sourced from PubChem (CID 64629532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).