1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine

C11H15BrN2O2S2 — CID 114413955

IUPAC1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CC=CCC2)c(Br)s1
InChIInChI=1S/C11H15BrN2O2S2/c1-13-8-9-7-10(11(12)17-9)18(15,16)14-5-3-2-4-6-14/h2-3,7,13H,4-6,8H2,1H3
InChIKeyIYQMQWNRLMHGJA-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.18
Rot. Bonds4

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

1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine (PubChem CID 114413955) has the molecular formula C11H15BrN2O2S2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
PubChem CID114413955
Molecular FormulaC11H15BrN2O2S2
Molecular Weight351.29 g/mol
Exact Mass349.98
IUPAC Name1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CC=CCC2)c(Br)s1
InChIInChI=1S/C11H15BrN2O2S2/c1-13-8-9-7-10(11(12)17-9)18(15,16)14-5-3-2-4-6-14/h2-3,7,13H,4-6,8H2,1H3
InChIKeyIYQMQWNRLMHGJA-UHFFFAOYSA-N
XLogP2.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
CID 66371683
1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine
CID 103541579
1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine
CID 114413990
1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine
CID 114413890
N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine
CID 114414123
N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine
CID 114414223
N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
CID 66372086
1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine
CID 114414018
N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine
CID 114414008
[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-5-methylfuran-2-yl]methanol
CID 114413744
2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106068580
1-[1-(2,5-dibromothiophen-3-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248513

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine (CID 114413955) is 1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)N2CC=CCC2)c(Br)s1.
What is the InChIKey of 1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine?
The InChIKey is IYQMQWNRLMHGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S2/c1-13-8-9-7-10(11(12)17-9)18(15,16)14-5-3-2-4-6-14/h2-3,7,13H,4-6,8H2,1H3.
What are the key properties of 1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine?
1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine has a molecular weight of 351.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 114413955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).