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

C18H23NO5S2 — CID 4147000

IUPAC[3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CCOC)C(=O)Cc2cccs2)c1
InChIInChI=1S/C18H23NO5S2/c1-3-26(21,22)24-16-7-4-6-15(12-16)14-19(9-10-23-2)18(20)13-17-8-5-11-25-17/h4-8,11-12H,3,9-10,13-14H2,1-2H3
InChIKeyDCGUUIOEKFUUFC-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.69
Rot. Bonds10

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

[3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4147000) has the molecular formula C18H23NO5S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4147000
Molecular FormulaC18H23NO5S2
Molecular Weight397.52 g/mol
Exact Mass397.10
IUPAC Name[3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CCOC)C(=O)Cc2cccs2)c1
InChIInChI=1S/C18H23NO5S2/c1-3-26(21,22)24-16-7-4-6-15(12-16)14-19(9-10-23-2)18(20)13-17-8-5-11-25-17/h4-8,11-12H,3,9-10,13-14H2,1-2H3
InChIKeyDCGUUIOEKFUUFC-UHFFFAOYSA-N
XLogP2.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.69
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

[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 42775975
[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4116049
[3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4592003
[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4589374
N-benzyl-N-(2-methoxyethyl)-4-thiophen-2-ylbutanamide
CID 78781430
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027
[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4197526
N-(2-cyanoethyl)-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide
CID 55169226
[3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4107032
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4684038
[3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate
CID 42775459
[3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate
CID 42811412

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate (CID 4147000) is [3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(CCOC)C(=O)Cc2cccs2)c1.
What is the InChIKey of [3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is DCGUUIOEKFUUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S2/c1-3-26(21,22)24-16-7-4-6-15(12-16)14-19(9-10-23-2)18(20)13-17-8-5-11-25-17/h4-8,11-12H,3,9-10,13-14H2,1-2H3.
What are the key properties of [3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 397.52 g/mol, XLogP of 2.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4147000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).