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

C12H15ClN2O3S — CID 102674859

IUPAC2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C12H15ClN2O3S/c1-14-19(16,17)7-6-15-8-10-9-4-2-3-5-11(9)18-12(10)13/h2-5,14-15H,6-8H2,1H3
InChIKeyHVVPXEYRWWBNDL-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.73
Rot. Bonds6

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

2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide (PubChem CID 102674859) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide
PubChem CID102674859
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C12H15ClN2O3S/c1-14-19(16,17)7-6-15-8-10-9-4-2-3-5-11(9)18-12(10)13/h2-5,14-15H,6-8H2,1H3
InChIKeyHVVPXEYRWWBNDL-UHFFFAOYSA-N
XLogP1.73
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide?
The IUPAC name of 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide (CID 102674859) is 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNCc1c(Cl)oc2ccccc12.
What is the InChIKey of 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide?
The InChIKey is HVVPXEYRWWBNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-14-19(16,17)7-6-15-8-10-9-4-2-3-5-11(9)18-12(10)13/h2-5,14-15H,6-8H2,1H3.
What are the key properties of 2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide?
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide has a molecular weight of 302.78 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 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-methylethanesulfonamide is sourced from PubChem (CID 102674859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).