[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate

C25H29FN2O4S2 — CID 42811786

IUPAC[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)c2cccs2)c(OS(=O)(=O)CC)c1
InChIInChI=1S/C25H29FN2O4S2/c1-4-27(5-2)22-14-11-20(23(16-22)32-34(30,31)6-3)18-28(25(29)24-8-7-15-33-24)17-19-9-12-21(26)13-10-19/h7-16H,4-6,17-18H2,1-3H3
InChIKeyJHLZANRNDLAWCD-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.30
Rot. Bonds11

About [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate

[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 42811786) has the molecular formula C25H29FN2O4S2 and a molecular weight of 504.65 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID42811786
Molecular FormulaC25H29FN2O4S2
Molecular Weight504.65 g/mol
Exact Mass504.16
IUPAC Name[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)c2cccs2)c(OS(=O)(=O)CC)c1
InChIInChI=1S/C25H29FN2O4S2/c1-4-27(5-2)22-14-11-20(23(16-22)32-34(30,31)6-3)18-28(25(29)24-8-7-15-33-24)17-19-9-12-21(26)13-10-19/h7-16H,4-6,17-18H2,1-3H3
InChIKeyJHLZANRNDLAWCD-UHFFFAOYSA-N
XLogP5.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate (CID 42811786) is [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate is CCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)c2cccs2)c(OS(=O)(=O)CC)c1.
What is the InChIKey of [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is JHLZANRNDLAWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4S2/c1-4-27(5-2)22-14-11-20(23(16-22)32-34(30,31)6-3)18-28(25(29)24-8-7-15-33-24)17-19-9-12-21(26)13-10-19/h7-16H,4-6,17-18H2,1-3H3.
What are the key properties of [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate?
[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 504.65 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 42811786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).