N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine

C15H22N2O2S — CID 114411261

IUPACN-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(S(=O)(=O)N2CC=CCC2)cc1
InChIInChI=1S/C15H22N2O2S/c1-13(2)16-12-14-6-8-15(9-7-14)20(18,19)17-10-4-3-5-11-17/h3-4,6-9,13,16H,5,10-12H2,1-2H3
InChIKeyNEPFLRHVSMIXIR-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.14
Rot. Bonds5

About N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine

N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine (PubChem CID 114411261) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine
PubChem CID114411261
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(S(=O)(=O)N2CC=CCC2)cc1
InChIInChI=1S/C15H22N2O2S/c1-13(2)16-12-14-6-8-15(9-7-14)20(18,19)17-10-4-3-5-11-17/h3-4,6-9,13,16H,5,10-12H2,1-2H3
InChIKeyNEPFLRHVSMIXIR-UHFFFAOYSA-N
XLogP2.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine
CID 114414036
N-[(4-thiomorpholin-4-ylsulfonylphenyl)methyl]propan-2-amine
CID 60822628
2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile
CID 103947030
N-[2-[5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]ethyl]propan-2-amine
CID 114414151
N-[2-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)ethyl]propan-2-amine
CID 114411267
4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile
CID 113356691
1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine
CID 114414018
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine
CID 114413890
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 17248838
N-(1-cyclopropylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 60823570
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine (CID 114411261) is N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(S(=O)(=O)N2CC=CCC2)cc1.
What is the InChIKey of N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine?
The InChIKey is NEPFLRHVSMIXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-13(2)16-12-14-6-8-15(9-7-14)20(18,19)17-10-4-3-5-11-17/h3-4,6-9,13,16H,5,10-12H2,1-2H3.
What are the key properties of N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine?
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine has a molecular weight of 294.42 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114411261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).