2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide

C11H16F2N2O4S — CID 43627881

IUPAC2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide
SMILESCOc1cccc(CNCCS(N)(=O)=O)c1OC(F)F
InChIInChI=1S/C11H16F2N2O4S/c1-18-9-4-2-3-8(10(9)19-11(12)13)7-15-5-6-20(14,16)17/h2-4,11,15H,5-7H2,1H3,(H2,14,16,17)
InChIKeyPIBSILJQLRLTEL-UHFFFAOYSA-N
MW310.32 g/mol
LogP0.67
Rot. Bonds8

About 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide

2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide (PubChem CID 43627881) has the molecular formula C11H16F2N2O4S and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide
PubChem CID43627881
Molecular FormulaC11H16F2N2O4S
Molecular Weight310.32 g/mol
Exact Mass310.08
IUPAC Name2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide
SMILESCOc1cccc(CNCCS(N)(=O)=O)c1OC(F)F
InChIInChI=1S/C11H16F2N2O4S/c1-18-9-4-2-3-8(10(9)19-11(12)13)7-15-5-6-20(14,16)17/h2-4,11,15H,5-7H2,1H3,(H2,14,16,17)
InChIKeyPIBSILJQLRLTEL-UHFFFAOYSA-N
XLogP0.67
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide?
The IUPAC name of 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide (CID 43627881) is 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide?
The canonical SMILES for 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide is COc1cccc(CNCCS(N)(=O)=O)c1OC(F)F.
What is the InChIKey of 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide?
The InChIKey is PIBSILJQLRLTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O4S/c1-18-9-4-2-3-8(10(9)19-11(12)13)7-15-5-6-20(14,16)17/h2-4,11,15H,5-7H2,1H3,(H2,14,16,17).
What are the key properties of 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide?
2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide has a molecular weight of 310.32 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethanesulfonamide is sourced from PubChem (CID 43627881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).