2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide

C13H17ClN2O3S — CID 106335447

IUPAC2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C13H17ClN2O3S/c1-16(2)20(17,18)8-7-15-9-11-10-5-3-4-6-12(10)19-13(11)14/h3-6,15H,7-9H2,1-2H3
InChIKeyISIRTEAUEIPSTR-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.07
Rot. Bonds6

About 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide

2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide (PubChem CID 106335447) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide
PubChem CID106335447
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C13H17ClN2O3S/c1-16(2)20(17,18)8-7-15-9-11-10-5-3-4-6-12(10)19-13(11)14/h3-6,15H,7-9H2,1-2H3
InChIKeyISIRTEAUEIPSTR-UHFFFAOYSA-N
XLogP2.07
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide
CID 102674859
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82704885
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 82711815
N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
CID 82760375
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
2-[(2-chloro-1-benzofuran-3-yl)methyl]-1,1-dimethylhydrazine
CID 83004186
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 82758766
3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 82705604
(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine
CID 115777550
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-cyclopropylethanamine
CID 82705158
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 82764642

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide (CID 106335447) is 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCNCc1c(Cl)oc2ccccc12.
What is the InChIKey of 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide?
The InChIKey is ISIRTEAUEIPSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-16(2)20(17,18)8-7-15-9-11-10-5-3-4-6-12(10)19-13(11)14/h3-6,15H,7-9H2,1-2H3.
What are the key properties of 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide?
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide has a molecular weight of 316.81 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106335447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).