3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine

C14H28N2O2S — CID 114461001

IUPAC3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine
SMILESCCNCCCS(=O)(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C14H28N2O2S/c1-5-15-9-6-12-19(17,18)16-10-7-13(8-11-16)14(2,3)4/h7,15H,5-6,8-12H2,1-4H3
InChIKeySPCZHOVKLTVAHS-UHFFFAOYSA-N
MW288.46 g/mol
LogP1.99
Rot. Bonds6

About 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine

3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine (PubChem CID 114461001) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine
PubChem CID114461001
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine
SMILESCCNCCCS(=O)(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C14H28N2O2S/c1-5-15-9-6-12-19(17,18)16-10-7-13(8-11-16)14(2,3)4/h7,15H,5-6,8-12H2,1-4H3
InChIKeySPCZHOVKLTVAHS-UHFFFAOYSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine
CID 114460472
N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine
CID 114491114
1-butylsulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 71263341
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-N-ethylpropan-1-amine
CID 113336371
[4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 114460479
N-[2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]propan-1-amine
CID 114414310
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-3-amine
CID 114459728
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
CID 114459831
4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline
CID 114459742
[5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
CID 114460972
3-tert-butylsulfonyl-N-ethylpropan-1-amine
CID 64645773
4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine
CID 136559716

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine (CID 114461001) is 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine is CCNCCCS(=O)(=O)N1CC=C(C(C)(C)C)CC1.
What is the InChIKey of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine?
The InChIKey is SPCZHOVKLTVAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-5-15-9-6-12-19(17,18)16-10-7-13(8-11-16)14(2,3)4/h7,15H,5-6,8-12H2,1-4H3.
What are the key properties of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine?
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine has a molecular weight of 288.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 114461001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).