2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide

C12H18F2N2O4S — CID 102674801

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C12H18F2N2O4S/c1-15-21(17,18)6-5-16-8-9-3-4-10(19-2)11(7-9)20-12(13)14/h3-4,7,12,15-16H,5-6,8H2,1-2H3
InChIKeyXHABBPUXHSABMD-UHFFFAOYSA-N
MW324.35 g/mol
LogP0.94
Rot. Bonds9

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide (PubChem CID 102674801) has the molecular formula C12H18F2N2O4S and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide
PubChem CID102674801
Molecular FormulaC12H18F2N2O4S
Molecular Weight324.35 g/mol
Exact Mass324.10
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C12H18F2N2O4S/c1-15-21(17,18)6-5-16-8-9-3-4-10(19-2)11(7-9)20-12(13)14/h3-4,7,12,15-16H,5-6,8H2,1-2H3
InChIKeyXHABBPUXHSABMD-UHFFFAOYSA-N
XLogP0.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.94
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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Related Compounds

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine
CID 63226297
N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide
CID 102675085
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]hexan-1-amine
CID 28512615
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 29044259
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-ethylbutan-1-amine
CID 115581156
3-[[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]methyl]pentan-3-ol
CID 62058897
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide
CID 43552013
N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(difluoromethoxy)-4-methoxyphenyl]methanamine
CID 78870383
2-[3-(difluoromethoxy)-4-methoxyphenyl]-N-methylethanamine
CID 64867479
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N,N-dimethylacetamide
CID 43214494
2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine
CID 103854381
1-[3-(difluoromethoxy)-4-methoxyphenyl]-N-(thiophen-3-ylmethyl)methanamine
CID 60760352

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide (CID 102674801) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNCc1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide?
The InChIKey is XHABBPUXHSABMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O4S/c1-15-21(17,18)6-5-16-8-9-3-4-10(19-2)11(7-9)20-12(13)14/h3-4,7,12,15-16H,5-6,8H2,1-2H3.
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide has a molecular weight of 324.35 g/mol, XLogP of 0.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide is sourced from PubChem (CID 102674801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).