4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline

C15H22N2O3S — CID 114407862

IUPAC4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
SMILESCCc1ccc(N)cc1S(=O)(=O)N1CC=C(COC)CC1
InChIInChI=1S/C15H22N2O3S/c1-3-13-4-5-14(16)10-15(13)21(18,19)17-8-6-12(7-9-17)11-20-2/h4-6,10H,3,7-9,11,16H2,1-2H3
InChIKeyHORFULZFMAVHTG-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.80
Rot. Bonds5

About 4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline

4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline (PubChem CID 114407862) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline.

Molecular Properties

Compound Name4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
PubChem CID114407862
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
SMILESCCc1ccc(N)cc1S(=O)(=O)N1CC=C(COC)CC1
InChIInChI=1S/C15H22N2O3S/c1-3-13-4-5-14(16)10-15(13)21(18,19)17-8-6-12(7-9-17)11-20-2/h4-6,10H,3,7-9,11,16H2,1-2H3
InChIKeyHORFULZFMAVHTG-UHFFFAOYSA-N
XLogP1.80
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407860
3-(azepan-1-ylsulfonyl)-4-ethylaniline
CID 43255737
[2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
CID 114413877
2-methoxy-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407928
4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407954
2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407877
1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
CID 114393249
[4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
CID 114413865
4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103505048
3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid
CID 114408409
[1-(5-amino-2-ethylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43256754
1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
CID 107652550

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline?
The IUPAC name of 4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline (CID 114407862) is 4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline.
What is the SMILES notation for 4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline?
The canonical SMILES for 4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline is CCc1ccc(N)cc1S(=O)(=O)N1CC=C(COC)CC1.
What is the InChIKey of 4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline?
The InChIKey is HORFULZFMAVHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-13-4-5-14(16)10-15(13)21(18,19)17-8-6-12(7-9-17)11-20-2/h4-6,10H,3,7-9,11,16H2,1-2H3.
What are the key properties of 4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline?
4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline has a molecular weight of 310.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline is sourced from PubChem (CID 114407862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).