[2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C21H20FNO5S2 — CID 42811475

IUPAC[2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1)C(=O)c1cccs1
InChIInChI=1S/C21H20FNO5S2/c1-27-13-12-23(21(24)20-7-4-14-29-20)15-16-5-2-3-6-19(16)28-30(25,26)18-10-8-17(22)9-11-18/h2-11,14H,12-13,15H2,1H3
InChIKeyQYSOGCZSOPASGP-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.94
Rot. Bonds9

About [2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 42811475) has the molecular formula C21H20FNO5S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID42811475
Molecular FormulaC21H20FNO5S2
Molecular Weight449.53 g/mol
Exact Mass449.08
IUPAC Name[2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1)C(=O)c1cccs1
InChIInChI=1S/C21H20FNO5S2/c1-27-13-12-23(21(24)20-7-4-14-29-20)15-16-5-2-3-6-19(16)28-30(25,26)18-10-8-17(22)9-11-18/h2-11,14H,12-13,15H2,1H3
InChIKeyQYSOGCZSOPASGP-UHFFFAOYSA-N
XLogP3.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.94
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

[2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 46135280
[2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 42811499
[2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135286
[3-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3624584
[4-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5219274
[3-[[(4-bromobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4682077
N-(2-methoxyethyl)-N-prop-2-enylthiophene-2-carboxamide
CID 103340492
N-[[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 26347373
N-[[5-(dimethylamino)-1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 51068339
[4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5178759
[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955473
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004

Frequently Asked Questions

What is the IUPAC name of [2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 42811475) is [2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is COCCN(Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1)C(=O)c1cccs1.
What is the InChIKey of [2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is QYSOGCZSOPASGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5S2/c1-27-13-12-23(21(24)20-7-4-14-29-20)15-16-5-2-3-6-19(16)28-30(25,26)18-10-8-17(22)9-11-18/h2-11,14H,12-13,15H2,1H3.
What are the key properties of [2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 449.53 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 42811475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).