phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate

C17H19F2NO4S — CID 47551164

IUPACphenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate
SMILESCN(CCS(=O)(=O)Oc1ccccc1)Cc1cccc(OC(F)F)c1
InChIInChI=1S/C17H19F2NO4S/c1-20(13-14-6-5-9-16(12-14)23-17(18)19)10-11-25(21,22)24-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3
InChIKeyJHNFCDMASQWASH-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.13
Rot. Bonds9

About phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate

phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate (PubChem CID 47551164) has the molecular formula C17H19F2NO4S and a molecular weight of 371.41 g/mol. Its IUPAC name is phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate
PubChem CID47551164
Molecular FormulaC17H19F2NO4S
Molecular Weight371.41 g/mol
Exact Mass371.10
IUPAC Namephenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate
SMILESCN(CCS(=O)(=O)Oc1ccccc1)Cc1cccc(OC(F)F)c1
InChIInChI=1S/C17H19F2NO4S/c1-20(13-14-6-5-9-16(12-14)23-17(18)19)10-11-25(21,22)24-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3
InChIKeyJHNFCDMASQWASH-UHFFFAOYSA-N
XLogP3.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 119134927
phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate
CID 86976759
N-[[3-(difluoromethoxy)phenyl]methyl]-2-[ethyl(methyl)amino]-N-methyl-2-phenylacetamide
CID 56521543
phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate
CID 32673866
1-(difluoromethoxy)-3-(2-phenoxypropyl)benzene
CID 145445557
phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate
CID 52674821
diphenyl ethane-1,2-disulfonate
CID 4219954
3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 47550721
2-[cyclopropyl-[[3-(difluoromethoxy)phenyl]methyl]amino]propanoic acid
CID 122100606
N-[[3-(difluoromethoxy)phenyl]methyl]-N-(2-methoxyethyl)-2-methylpropan-2-amine
CID 59028589
[3-(difluoromethoxy)phenyl]methanol
CID 2736994
5-chloro-2-(difluoromethoxy)-N-[[3-(difluoromethoxy)phenyl]methyl]-N-methylpyridine-3-carboxamide
CID 171547573

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate?
The IUPAC name of phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate (CID 47551164) is phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate.
What is the SMILES notation for phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate?
The canonical SMILES for phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate is CN(CCS(=O)(=O)Oc1ccccc1)Cc1cccc(OC(F)F)c1.
What is the InChIKey of phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate?
The InChIKey is JHNFCDMASQWASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO4S/c1-20(13-14-6-5-9-16(12-14)23-17(18)19)10-11-25(21,22)24-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3.
What are the key properties of phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate?
phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate has a molecular weight of 371.41 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate is sourced from PubChem (CID 47551164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).