4-(3-ethoxypropylsulfonyl)-2-methylaniline

C12H19NO3S — CID 81182343

IUPAC4-(3-ethoxypropylsulfonyl)-2-methylaniline
SMILESCCOCCCS(=O)(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C12H19NO3S/c1-3-16-7-4-8-17(14,15)11-5-6-12(13)10(2)9-11/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyLSTIMPAPAVWKCW-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.78
Rot. Bonds6

About 4-(3-ethoxypropylsulfonyl)-2-methylaniline

4-(3-ethoxypropylsulfonyl)-2-methylaniline (PubChem CID 81182343) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-(3-ethoxypropylsulfonyl)-2-methylaniline.

Molecular Properties

Compound Name4-(3-ethoxypropylsulfonyl)-2-methylaniline
PubChem CID81182343
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-(3-ethoxypropylsulfonyl)-2-methylaniline
SMILESCCOCCCS(=O)(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C12H19NO3S/c1-3-16-7-4-8-17(14,15)11-5-6-12(13)10(2)9-11/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyLSTIMPAPAVWKCW-UHFFFAOYSA-N
XLogP1.78
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(2-ethoxyethylsulfonyl)-2-methylaniline
CID 81181513
2-methyl-4-(3-phenoxypropylsulfonyl)aniline
CID 81184132
4-(2-ethylsulfonylethylsulfonyl)-2-methylaniline
CID 81181679
4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline
CID 81182090
4-[2-(diethylamino)ethylsulfonyl]-2-methylaniline
CID 81182264
3-(4-amino-3-methylphenyl)sulfonyl-N,N-dimethylpropanamide
CID 81182424
4-(2-butoxyethylsulfonyl)-2-fluoroaniline
CID 81187538
4-(2-ethoxyethylsulfonyl)aniline
CID 61368221
2-methyl-4-(2-methylpropylsulfonyl)aniline
CID 81182256
2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81182267
2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200627
1-(2-ethoxyethylsulfonyl)-3-methylbenzene
CID 91509365

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropylsulfonyl)-2-methylaniline?
The IUPAC name of 4-(3-ethoxypropylsulfonyl)-2-methylaniline (CID 81182343) is 4-(3-ethoxypropylsulfonyl)-2-methylaniline.
What is the SMILES notation for 4-(3-ethoxypropylsulfonyl)-2-methylaniline?
The canonical SMILES for 4-(3-ethoxypropylsulfonyl)-2-methylaniline is CCOCCCS(=O)(=O)c1ccc(N)c(C)c1.
What is the InChIKey of 4-(3-ethoxypropylsulfonyl)-2-methylaniline?
The InChIKey is LSTIMPAPAVWKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-16-7-4-8-17(14,15)11-5-6-12(13)10(2)9-11/h5-6,9H,3-4,7-8,13H2,1-2H3.
What are the key properties of 4-(3-ethoxypropylsulfonyl)-2-methylaniline?
4-(3-ethoxypropylsulfonyl)-2-methylaniline has a molecular weight of 257.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropylsulfonyl)-2-methylaniline is sourced from PubChem (CID 81182343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).