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

C21H20FNO4S2 — CID 46135280

IUPAC[2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1CN(Cc1ccc(F)cc1)C(=O)c1cccs1
InChIInChI=1S/C21H20FNO4S2/c1-2-29(25,26)27-19-7-4-3-6-17(19)15-23(21(24)20-8-5-13-28-20)14-16-9-11-18(22)12-10-16/h3-13H,2,14-15H2,1H3
InChIKeyMEPWXWMHABSGSB-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.46
Rot. Bonds8

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

[2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 46135280) has the molecular formula C21H20FNO4S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is [2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID46135280
Molecular FormulaC21H20FNO4S2
Molecular Weight433.53 g/mol
Exact Mass433.08
IUPAC Name[2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1CN(Cc1ccc(F)cc1)C(=O)c1cccs1
InChIInChI=1S/C21H20FNO4S2/c1-2-29(25,26)27-19-7-4-3-6-17(19)15-23(21(24)20-8-5-13-28-20)14-16-9-11-18(22)12-10-16/h3-13H,2,14-15H2,1H3
InChIKeyMEPWXWMHABSGSB-UHFFFAOYSA-N
XLogP4.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 42811499
[2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42811475
[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
CID 46135490
[4-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5219274
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate
CID 93143055
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 42815654
[4-[[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate
CID 46110983
N,N-diethylthiophene-2-carboxamide
CID 962897
[5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42812136
ethyl 3-[benzyl(thiophene-2-carbonyl)amino]propanoate
CID 43910590
ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42672607
[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955473

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate (CID 46135280) is [2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccccc1CN(Cc1ccc(F)cc1)C(=O)c1cccs1.
What is the InChIKey of [2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is MEPWXWMHABSGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S2/c1-2-29(25,26)27-19-7-4-3-6-17(19)15-23(21(24)20-8-5-13-28-20)14-16-9-11-18(22)12-10-16/h3-13H,2,14-15H2,1H3.
What are the key properties of [2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate?
[2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 433.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 46135280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).