N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine

C12H17BrN2O3S — CID 114414123

IUPACN-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine
SMILESCCNCc1cc(S(=O)(=O)N2CC=CCC2)c(Br)o1
InChIInChI=1S/C12H17BrN2O3S/c1-2-14-9-10-8-11(12(13)18-10)19(16,17)15-6-4-3-5-7-15/h3-4,8,14H,2,5-7,9H2,1H3
InChIKeyWEEASIFUXDUKOU-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.10
Rot. Bonds5

About N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine

N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine (PubChem CID 114414123) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine
PubChem CID114414123
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC NameN-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine
SMILESCCNCc1cc(S(=O)(=O)N2CC=CCC2)c(Br)o1
InChIInChI=1S/C12H17BrN2O3S/c1-2-14-9-10-8-11(12(13)18-10)19(16,17)15-6-4-3-5-7-15/h3-4,8,14H,2,5-7,9H2,1H3
InChIKeyWEEASIFUXDUKOU-UHFFFAOYSA-N
XLogP2.10
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine with MolForge

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Related Compounds

N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine
CID 114414026
N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine
CID 114414130
N-[[5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
CID 114414158
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methoxyphenyl]methyl]ethanamine
CID 114414047
[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-5-methylfuran-2-yl]methanol
CID 114413744
1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
CID 114413955
N-[[4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methylfuran-2-yl]methyl]ethanamine
CID 79187132
N-[[5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-3-yl]methyl]ethanamine
CID 114413983
[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
CID 114413836
3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid
CID 114408300
2-bromo-5-(ethylaminomethyl)-N-(thian-4-yl)furan-3-sulfonamide
CID 106084419
N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine
CID 114414008

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine (CID 114414123) is N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine is CCNCc1cc(S(=O)(=O)N2CC=CCC2)c(Br)o1.
What is the InChIKey of N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine?
The InChIKey is WEEASIFUXDUKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-2-14-9-10-8-11(12(13)18-10)19(16,17)15-6-4-3-5-7-15/h3-4,8,14H,2,5-7,9H2,1H3.
What are the key properties of N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine?
N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine has a molecular weight of 349.25 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine is sourced from PubChem (CID 114414123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).