N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide

C14H22N2O3S — CID 63271377

IUPACN-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide
SMILESCC1(C)Cc2cc(CNCCNS(C)(=O)=O)ccc2O1
InChIInChI=1S/C14H22N2O3S/c1-14(2)9-12-8-11(4-5-13(12)19-14)10-15-6-7-16-20(3,17)18/h4-5,8,15-16H,6-7,9-10H2,1-3H3
InChIKeyAWEQYFVAGONPSR-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.04
Rot. Bonds6

About N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide

N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide (PubChem CID 63271377) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide
PubChem CID63271377
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide
SMILESCC1(C)Cc2cc(CNCCNS(C)(=O)=O)ccc2O1
InChIInChI=1S/C14H22N2O3S/c1-14(2)9-12-8-11(4-5-13(12)19-14)10-15-6-7-16-20(3,17)18/h4-5,8,15-16H,6-7,9-10H2,1-3H3
InChIKeyAWEQYFVAGONPSR-UHFFFAOYSA-N
XLogP1.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.04
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-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 63270798
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine
CID 63378459
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 115614218
3-benzylsulfonyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 119121928
3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 115639598
N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide
CID 43144936
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 63270799
2-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethoxy]acetamide
CID 106235576
2-(cyclopenten-1-yl)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]ethanamine
CID 106169576
2-(cyclohexen-1-yl)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]ethanamine
CID 63420843
N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide
CID 119121934

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide (CID 63271377) is N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide is CC1(C)Cc2cc(CNCCNS(C)(=O)=O)ccc2O1.
What is the InChIKey of N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide?
The InChIKey is AWEQYFVAGONPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-14(2)9-12-8-11(4-5-13(12)19-14)10-15-6-7-16-20(3,17)18/h4-5,8,15-16H,6-7,9-10H2,1-3H3.
What are the key properties of N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide?
N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 63271377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).