phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate

C17H21NO4S — CID 86976759

IUPACphenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate
SMILESCN(CCOc1ccccc1)CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C17H21NO4S/c1-18(12-14-21-16-8-4-2-5-9-16)13-15-23(19,20)22-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3
InChIKeyWWCCAGOFPMXRGF-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.41
Rot. Bonds9

About phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate

phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate (PubChem CID 86976759) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate
PubChem CID86976759
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namephenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate
SMILESCN(CCOc1ccccc1)CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C17H21NO4S/c1-18(12-14-21-16-8-4-2-5-9-16)13-15-23(19,20)22-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3
InChIKeyWWCCAGOFPMXRGF-UHFFFAOYSA-N
XLogP2.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.41
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

phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate
CID 52674821
N,N-dimethyl-4-[2-[methyl(2-phenoxyethyl)amino]ethoxy]benzenesulfonamide
CID 34689424
diphenyl ethane-1,2-disulfonate
CID 4219954
3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine
CID 87013054
2-[methyl(2-phenoxyethyl)amino]acetic acid;hydrochloride
CID 170904752
phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate
CID 47551164
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
2-[2-[methyl(2-phenoxyethyl)amino]ethyl]isoindole-1,3-dione
CID 18087450
N-methyl-N-(2-phenoxyethyl)formamide
CID 64992361
4-[2-[benzyl(methyl)amino]ethoxy]benzenesulfonamide
CID 34600685
[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate
CID 22073315
4-[methyl(2-phenoxyethyl)sulfamoyl]butanoic acid
CID 60953631

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate?
The IUPAC name of phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate (CID 86976759) is phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate.
What is the SMILES notation for phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate?
The canonical SMILES for phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate is CN(CCOc1ccccc1)CCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate?
The InChIKey is WWCCAGOFPMXRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-18(12-14-21-16-8-4-2-5-9-16)13-15-23(19,20)22-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3.
What are the key properties of phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate?
phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate has a molecular weight of 335.43 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate is sourced from PubChem (CID 86976759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).