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

C18H23NO6S2 — CID 4107032

IUPAC[3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CCOC)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H23NO6S2/c1-3-26(20,21)25-17-9-7-8-16(14-17)15-19(12-13-24-2)27(22,23)18-10-5-4-6-11-18/h4-11,14H,3,12-13,15H2,1-2H3
InChIKeyPKHUUJRAVXJNFL-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.25
Rot. Bonds10

About [3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate

[3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4107032) has the molecular formula C18H23NO6S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4107032
Molecular FormulaC18H23NO6S2
Molecular Weight413.52 g/mol
Exact Mass413.10
IUPAC Name[3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CCOC)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H23NO6S2/c1-3-26(20,21)25-17-9-7-8-16(14-17)15-19(12-13-24-2)27(22,23)18-10-5-4-6-11-18/h4-11,14H,3,12-13,15H2,1-2H3
InChIKeyPKHUUJRAVXJNFL-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-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4210374
[3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601939
[4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4242326
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 42775975
3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 131936762
N,N-dibenzyl-4-[[bis(2-methoxyethyl)amino]methyl]benzenesulfonamide
CID 25072280
[3-[[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 6262452
[3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4147000
[3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
CID 4137449
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4589374
[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4116049

Frequently Asked Questions

What is the IUPAC name of [3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (CID 4107032) is [3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(CCOC)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is PKHUUJRAVXJNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S2/c1-3-26(20,21)25-17-9-7-8-16(14-17)15-19(12-13-24-2)27(22,23)18-10-5-4-6-11-18/h4-11,14H,3,12-13,15H2,1-2H3.
What are the key properties of [3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[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 [3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4107032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).