2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide

C12H18F2N2O4S — CID 43552013

IUPAC2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide
SMILESCCOc1cc(CNCCS(N)(=O)=O)ccc1OC(F)F
InChIInChI=1S/C12H18F2N2O4S/c1-2-19-11-7-9(3-4-10(11)20-12(13)14)8-16-5-6-21(15,17)18/h3-4,7,12,16H,2,5-6,8H2,1H3,(H2,15,17,18)
InChIKeyXPGWHSUXZGCGFA-UHFFFAOYSA-N
MW324.35 g/mol
LogP1.06
Rot. Bonds9

About 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide (PubChem CID 43552013) has the molecular formula C12H18F2N2O4S and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide
PubChem CID43552013
Molecular FormulaC12H18F2N2O4S
Molecular Weight324.35 g/mol
Exact Mass324.10
IUPAC Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide
SMILESCCOc1cc(CNCCS(N)(=O)=O)ccc1OC(F)F
InChIInChI=1S/C12H18F2N2O4S/c1-2-19-11-7-9(3-4-10(11)20-12(13)14)8-16-5-6-21(15,17)18/h3-4,7,12,16H,2,5-6,8H2,1H3,(H2,15,17,18)
InChIKeyXPGWHSUXZGCGFA-UHFFFAOYSA-N
XLogP1.06
TPSA90.65 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 ≤ 51.06
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

2-cyclobutyl-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]ethanamine
CID 115690084
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
CID 43247472
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-N-methylacetamide
CID 43214426
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine
CID 114615687
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656067
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide
CID 102674801
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylbutan-2-ol
CID 63678697
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594079
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile
CID 62646901
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 60999901
3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 120509977
1-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]cyclopentan-1-ol
CID 111114413

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide (CID 43552013) is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide is CCOc1cc(CNCCS(N)(=O)=O)ccc1OC(F)F.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide?
The InChIKey is XPGWHSUXZGCGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O4S/c1-2-19-11-7-9(3-4-10(11)20-12(13)14)8-16-5-6-21(15,17)18/h3-4,7,12,16H,2,5-6,8H2,1H3,(H2,15,17,18).
What are the key properties of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide?
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide has a molecular weight of 324.35 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide is sourced from PubChem (CID 43552013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).