N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine

C15H21FN2O2S — CID 114414190

IUPACN-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(F)c(S(=O)(=O)N2CC=C(C)CC2)c1
InChIInChI=1S/C15H21FN2O2S/c1-3-17-11-13-4-5-14(16)15(10-13)21(19,20)18-8-6-12(2)7-9-18/h4-6,10,17H,3,7-9,11H2,1-2H3
InChIKeyVAESFEPQZWVEHH-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.28
Rot. Bonds5

About N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine

N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine (PubChem CID 114414190) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
PubChem CID114414190
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC NameN-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(F)c(S(=O)(=O)N2CC=C(C)CC2)c1
InChIInChI=1S/C15H21FN2O2S/c1-3-17-11-13-4-5-14(16)15(10-13)21(19,20)18-8-6-12(2)7-9-18/h4-6,10,17H,3,7-9,11H2,1-2H3
InChIKeyVAESFEPQZWVEHH-UHFFFAOYSA-N
XLogP2.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.28
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
1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 114414393
N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
CID 107091719
5-(ethylaminomethyl)-2-fluoro-N-piperidin-1-ylbenzenesulfonamide
CID 106075371
1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317194
N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine
CID 114414130
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methoxyphenyl]methyl]ethanamine
CID 114414047
3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407733
[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
CID 114413836
1-(5-ethyl-2-fluorophenyl)sulfonylpiperidine
CID 71106524
N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide
CID 106085625
N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine
CID 114414223

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine (CID 114414190) is N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine is CCNCc1ccc(F)c(S(=O)(=O)N2CC=C(C)CC2)c1.
What is the InChIKey of N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine?
The InChIKey is VAESFEPQZWVEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-3-17-11-13-4-5-14(16)15(10-13)21(19,20)18-8-6-12(2)7-9-18/h4-6,10,17H,3,7-9,11H2,1-2H3.
What are the key properties of N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine?
N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine has a molecular weight of 312.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 114414190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).