3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline

C14H20N2O2S — CID 106505461

IUPAC3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline
SMILESCc1cc(N)c(C)c(S(=O)(=O)N2CC=CCC2)c1C
InChIInChI=1S/C14H20N2O2S/c1-10-9-13(15)12(3)14(11(10)2)19(17,18)16-7-5-4-6-8-16/h4-5,9H,6-8,15H2,1-3H3
InChIKeyJFOBUORBKAITEH-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.14
Rot. Bonds2

About 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline

3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline (PubChem CID 106505461) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline
PubChem CID106505461
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline
SMILESCc1cc(N)c(C)c(S(=O)(=O)N2CC=CCC2)c1C
InChIInChI=1S/C14H20N2O2S/c1-10-9-13(15)12(3)14(11(10)2)19(17,18)16-7-5-4-6-8-16/h4-5,9H,6-8,15H2,1-3H3
InChIKeyJFOBUORBKAITEH-UHFFFAOYSA-N
XLogP2.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline
CID 106504815
3-(3-methoxypiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline
CID 106505482
[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-5-methylfuran-2-yl]methanol
CID 114413744
1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium
CID 7406129
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-3-amine
CID 43605392
3-amino-N-cyclohex-3-en-1-yl-2,5,6-trimethylbenzenesulfonamide
CID 106505035
4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)naphthalen-1-amine
CID 114411264
5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid
CID 114408252
3-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119984054
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine
CID 114413951
3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine
CID 114414060
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 6462654

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline?
The IUPAC name of 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline (CID 106505461) is 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline?
The canonical SMILES for 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline is Cc1cc(N)c(C)c(S(=O)(=O)N2CC=CCC2)c1C.
What is the InChIKey of 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline?
The InChIKey is JFOBUORBKAITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-9-13(15)12(3)14(11(10)2)19(17,18)16-7-5-4-6-8-16/h4-5,9H,6-8,15H2,1-3H3.
What are the key properties of 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline?
3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline has a molecular weight of 280.39 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline is sourced from PubChem (CID 106505461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).