[4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate

C18H23NO6S2 — CID 4210374

IUPAC[4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(CCOC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H23NO6S2/c1-3-26(20,21)25-17-11-9-16(10-12-17)15-19(13-14-24-2)27(22,23)18-7-5-4-6-8-18/h4-12H,3,13-15H2,1-2H3
InChIKeyBSTHEYZRIQUKFD-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.25
Rot. Bonds10

About [4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate

[4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4210374) has the molecular formula C18H23NO6S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4210374
Molecular FormulaC18H23NO6S2
Molecular Weight413.52 g/mol
Exact Mass413.10
IUPAC Name[4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(CCOC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H23NO6S2/c1-3-26(20,21)25-17-11-9-16(10-12-17)15-19(13-14-24-2)27(22,23)18-7-5-4-6-8-18/h4-12H,3,13-15H2,1-2H3
InChIKeyBSTHEYZRIQUKFD-UHFFFAOYSA-N
XLogP2.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4242326
[3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4107032
N,N-dibenzyl-4-[[bis(2-methoxyethyl)amino]methyl]benzenesulfonamide
CID 25072280
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 3425257
[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
CID 3906908
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 113224412
[4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4545868
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid
CID 154080670

Frequently Asked Questions

What is the IUPAC name of [4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (CID 4210374) is [4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(CN(CCOC)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is BSTHEYZRIQUKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S2/c1-3-26(20,21)25-17-11-9-16(10-12-17)15-19(13-14-24-2)27(22,23)18-7-5-4-6-8-18/h4-12H,3,13-15H2,1-2H3.
What are the key properties of [4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 413.52 g/mol, XLogP of 2.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4210374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).