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

C24H27FN2O4S2 — CID 42812156

IUPAC[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)c2cccs2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C24H27FN2O4S2/c1-4-26(5-2)21-13-10-19(22(15-21)31-33(3,29)30)17-27(24(28)23-7-6-14-32-23)16-18-8-11-20(25)12-9-18/h6-15H,4-5,16-17H2,1-3H3
InChIKeyBYLRIFXTUJKIBO-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.91
Rot. Bonds10

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

[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42812156) has the molecular formula C24H27FN2O4S2 and a molecular weight of 490.62 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
PubChem CID42812156
Molecular FormulaC24H27FN2O4S2
Molecular Weight490.62 g/mol
Exact Mass490.14
IUPAC Name[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)c2cccs2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C24H27FN2O4S2/c1-4-26(5-2)21-13-10-19(22(15-21)31-33(3,29)30)17-27(24(28)23-7-6-14-32-23)16-18-8-11-20(25)12-9-18/h6-15H,4-5,16-17H2,1-3H3
InChIKeyBYLRIFXTUJKIBO-UHFFFAOYSA-N
XLogP4.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.91
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'}

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Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate (CID 42812156) is [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate is CCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)c2cccs2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is BYLRIFXTUJKIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4S2/c1-4-26(5-2)21-13-10-19(22(15-21)31-33(3,29)30)17-27(24(28)23-7-6-14-32-23)16-18-8-11-20(25)12-9-18/h6-15H,4-5,16-17H2,1-3H3.
What are the key properties of [5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 490.62 g/mol, XLogP of 4.91, 10 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] methanesulfonate is sourced from PubChem (CID 42812156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).