4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide

C19H22N2O3S — CID 119145640

IUPAC4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(NCc1coc2ccccc12)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H22N2O3S/c1-14(15-8-10-17(11-9-15)25(22,23)21(2)3)20-12-16-13-24-19-7-5-4-6-18(16)19/h4-11,13-14,20H,12H2,1-3H3
InChIKeyPQXXLIJPZIRACR-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.53
Rot. Bonds6

About 4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide

4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 119145640) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID119145640
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(NCc1coc2ccccc12)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H22N2O3S/c1-14(15-8-10-17(11-9-15)25(22,23)21(2)3)20-12-16-13-24-19-7-5-4-6-18(16)19/h4-11,13-14,20H,12H2,1-3H3
InChIKeyPQXXLIJPZIRACR-UHFFFAOYSA-N
XLogP3.53
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide (CID 119145640) is 4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide is CC(NCc1coc2ccccc12)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PQXXLIJPZIRACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-14(15-8-10-17(11-9-15)25(22,23)21(2)3)20-12-16-13-24-19-7-5-4-6-18(16)19/h4-11,13-14,20H,12H2,1-3H3.
What are the key properties of 4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide?
4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 119145640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).