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

C14H19ClN2O2S — CID 114414130

IUPACN-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cl)c(S(=O)(=O)N2CC=CCC2)c1
InChIInChI=1S/C14H19ClN2O2S/c1-2-16-11-12-6-7-13(15)14(10-12)20(18,19)17-8-4-3-5-9-17/h3-4,6-7,10,16H,2,5,8-9,11H2,1H3
InChIKeyHZEKBTFLJDDOPS-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.40
Rot. Bonds5

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

N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine (PubChem CID 114414130) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine
PubChem CID114414130
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC NameN-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cl)c(S(=O)(=O)N2CC=CCC2)c1
InChIInChI=1S/C14H19ClN2O2S/c1-2-16-11-12-6-7-13(15)14(10-12)20(18,19)17-8-4-3-5-9-17/h3-4,6-7,10,16H,2,5,8-9,11H2,1H3
InChIKeyHZEKBTFLJDDOPS-UHFFFAOYSA-N
XLogP2.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.40
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-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine
CID 114414026
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methoxyphenyl]methyl]ethanamine
CID 114414047
N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine
CID 114414123
N-[[5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-3-yl]methyl]ethanamine
CID 114413983
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine
CID 114413951
N-[[5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
CID 114414158
N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
CID 114414190
N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine
CID 114414008
1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine
CID 114414018
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine
CID 114414036
4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyridine
CID 114408724
3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid
CID 114408300

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine (CID 114414130) is N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine is CCNCc1ccc(Cl)c(S(=O)(=O)N2CC=CCC2)c1.
What is the InChIKey of N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine?
The InChIKey is HZEKBTFLJDDOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-2-16-11-12-6-7-13(15)14(10-12)20(18,19)17-8-4-3-5-9-17/h3-4,6-7,10,16H,2,5,8-9,11H2,1H3.
What are the key properties of N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine?
N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine has a molecular weight of 314.84 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 114414130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).