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

C15H21FN2O2S — CID 114414036

IUPACN-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(S(=O)(=O)N2CC=CCC2)c(F)c1
InChIInChI=1S/C15H21FN2O2S/c1-12(2)17-11-13-6-7-15(14(16)10-13)21(19,20)18-8-4-3-5-9-18/h3-4,6-7,10,12,17H,5,8-9,11H2,1-2H3
InChIKeyBNIFYCYSOQMFFG-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.27
Rot. Bonds5

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

N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine (PubChem CID 114414036) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine
PubChem CID114414036
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC NameN-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(S(=O)(=O)N2CC=CCC2)c(F)c1
InChIInChI=1S/C15H21FN2O2S/c1-12(2)17-11-13-6-7-15(14(16)10-13)21(19,20)18-8-4-3-5-9-18/h3-4,6-7,10,12,17H,5,8-9,11H2,1-2H3
InChIKeyBNIFYCYSOQMFFG-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
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-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]propan-2-amine
CID 79179429
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine
CID 114411261
1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine
CID 114413890
N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine
CID 105118558
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-methylphenyl]methyl]cyclopropanamine
CID 114413951
N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine
CID 114414130
[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine
CID 105123683
2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide
CID 79189875
1-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)-N-methylmethanamine
CID 79187601
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methoxyphenyl]methyl]ethanamine
CID 114414047
1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine
CID 79178993

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine (CID 114414036) is N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine is CC(C)NCc1ccc(S(=O)(=O)N2CC=CCC2)c(F)c1.
What is the InChIKey of N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine?
The InChIKey is BNIFYCYSOQMFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-12(2)17-11-13-6-7-15(14(16)10-13)21(19,20)18-8-4-3-5-9-18/h3-4,6-7,10,12,17H,5,8-9,11H2,1-2H3.
What are the key properties of N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine?
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine has a molecular weight of 312.41 g/mol, XLogP of 2.27, 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)-3-fluorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 114414036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).