[4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate

C18H23NO6S — CID 42811467

IUPAC[4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate
SMILESCOCCN(Cc1ccc(OS(=O)(=O)C(C)C)cc1)C(=O)c1ccco1
InChIInChI=1S/C18H23NO6S/c1-14(2)26(21,22)25-16-8-6-15(7-9-16)13-19(10-12-23-3)18(20)17-5-4-11-24-17/h4-9,11,14H,10,12-13H2,1-3H3
InChIKeyDLKDAACSNDTVIX-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.69
Rot. Bonds9

About [4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate

[4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate (PubChem CID 42811467) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is [4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate.

Molecular Properties

Compound Name[4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate
PubChem CID42811467
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name[4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate
SMILESCOCCN(Cc1ccc(OS(=O)(=O)C(C)C)cc1)C(=O)c1ccco1
InChIInChI=1S/C18H23NO6S/c1-14(2)26(21,22)25-16-8-6-15(7-9-16)13-19(10-12-23-3)18(20)17-5-4-11-24-17/h4-9,11,14H,10,12-13H2,1-3H3
InChIKeyDLKDAACSNDTVIX-UHFFFAOYSA-N
XLogP2.69
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
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

[4-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate
CID 42811468
N-benzyl-2-bromo-N-(2-methoxyethyl)furan-3-carboxamide
CID 106853333
N-[[5-amino-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 42815461
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776024
N,N-dibenzylfuran-2-carboxamide
CID 762503
N-(2-methoxyethyl)-N-pentan-3-ylfuran-2-carboxamide
CID 60791660
N-[3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 4649390
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42773009
[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3683870
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004
N-(2-hydroxyethyl)-N-[(4-methylsulfanylphenyl)methyl]furan-2-carboxamide
CID 46992810
N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 3216949

Frequently Asked Questions

What is the IUPAC name of [4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate?
The IUPAC name of [4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate (CID 42811467) is [4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate.
What is the SMILES notation for [4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate?
The canonical SMILES for [4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate is COCCN(Cc1ccc(OS(=O)(=O)C(C)C)cc1)C(=O)c1ccco1.
What is the InChIKey of [4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate?
The InChIKey is DLKDAACSNDTVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-14(2)26(21,22)25-16-8-6-15(7-9-16)13-19(10-12-23-3)18(20)17-5-4-11-24-17/h4-9,11,14H,10,12-13H2,1-3H3.
What are the key properties of [4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate?
[4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate has a molecular weight of 381.45 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[furan-2-carbonyl(2-methoxyethyl)amino]methyl]phenyl] propane-2-sulfonate is sourced from PubChem (CID 42811467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).