N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide

C14H24N2O2S2 — CID 103776584

IUPACN-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide
SMILESCC(NCCCNS(C)(=O)=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H24N2O2S2/c1-11(15-8-5-9-16-20(2,17)18)14-10-12-6-3-4-7-13(12)19-14/h10-11,15-16H,3-9H2,1-2H3
InChIKeyOMAHAFHIDPJUEA-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.22
Rot. Bonds7

About N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide

N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide (PubChem CID 103776584) has the molecular formula C14H24N2O2S2 and a molecular weight of 316.49 g/mol. Its IUPAC name is N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide
PubChem CID103776584
Molecular FormulaC14H24N2O2S2
Molecular Weight316.49 g/mol
Exact Mass316.13
IUPAC NameN-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide
SMILESCC(NCCCNS(C)(=O)=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H24N2O2S2/c1-11(15-8-5-9-16-20(2,17)18)14-10-12-6-3-4-7-13(12)19-14/h10-11,15-16H,3-9H2,1-2H3
InChIKeyOMAHAFHIDPJUEA-UHFFFAOYSA-N
XLogP2.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]butan-1-amine
CID 115704845
N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]propan-1-amine
CID 115780103
2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethanol
CID 81302192
3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
CID 81302221
3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
CID 81344023
3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
CID 103781932
N-(2-pyridin-4-ylethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81343232
N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]propyl]methanesulfonamide
CID 113260011
N-[3-(1-thiophen-2-ylethylamino)propyl]methanesulfonamide
CID 115708210
N-[2-(furan-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81301407
N-[2-(1-methylimidazol-2-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81345295
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-[(2-methylcyclopropyl)methyl]ethanamine
CID 115712995

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide (CID 103776584) is N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide is CC(NCCCNS(C)(=O)=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide?
The InChIKey is OMAHAFHIDPJUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S2/c1-11(15-8-5-9-16-20(2,17)18)14-10-12-6-3-4-7-13(12)19-14/h10-11,15-16H,3-9H2,1-2H3.
What are the key properties of N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide?
N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide has a molecular weight of 316.49 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide is sourced from PubChem (CID 103776584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).