N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine

C14H21BrN2O2S2 — CID 114414223

IUPACN-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(S(=O)(=O)N2CC=C(C)CC2)c(Br)s1
InChIInChI=1S/C14H21BrN2O2S2/c1-3-6-16-10-12-9-13(14(15)20-12)21(18,19)17-7-4-11(2)5-8-17/h4,9,16H,3,5-8,10H2,1-2H3
InChIKeyWCPDFHXZQNIORW-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.35
Rot. Bonds6

About N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine

N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine (PubChem CID 114414223) has the molecular formula C14H21BrN2O2S2 and a molecular weight of 393.37 g/mol. Its IUPAC name is N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine
PubChem CID114414223
Molecular FormulaC14H21BrN2O2S2
Molecular Weight393.37 g/mol
Exact Mass392.02
IUPAC NameN-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(S(=O)(=O)N2CC=C(C)CC2)c(Br)s1
InChIInChI=1S/C14H21BrN2O2S2/c1-3-6-16-10-12-9-13(14(15)20-12)21(18,19)17-7-4-11(2)5-8-17/h4,9,16H,3,5-8,10H2,1-2H3
InChIKeyWCPDFHXZQNIORW-UHFFFAOYSA-N
XLogP3.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-methyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine
CID 106317293
N-[2-[5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]ethyl]propan-1-amine
CID 114414212
N-[2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]propan-1-amine
CID 114414310
1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
CID 114413955
2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106046367
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767025
N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
CID 66372086
[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
CID 114413836
N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
CID 114414190
2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide
CID 106071616
2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106093210
2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106072392

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine (CID 114414223) is N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine is CCCNCc1cc(S(=O)(=O)N2CC=C(C)CC2)c(Br)s1.
What is the InChIKey of N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is WCPDFHXZQNIORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S2/c1-3-6-16-10-12-9-13(14(15)20-12)21(18,19)17-7-4-11(2)5-8-17/h4,9,16H,3,5-8,10H2,1-2H3.
What are the key properties of N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine?
N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 393.37 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 114414223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).