[4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

C28H24F2N2O6S2 — CID 3427654

IUPAC[4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C28H24F2N2O6S2/c1-20(33)31-25-10-16-27(17-11-25)39(34,35)32(18-21-2-6-23(29)7-3-21)19-22-4-12-26(13-5-22)38-40(36,37)28-14-8-24(30)9-15-28/h2-17H,18-19H2,1H3,(H,31,33)
InChIKeyOPDNJANQSKLMSY-UHFFFAOYSA-N
MW586.64 g/mol
LogP5.08
Rot. Bonds10

About [4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3427654) has the molecular formula C28H24F2N2O6S2 and a molecular weight of 586.64 g/mol. Its IUPAC name is [4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3427654
Molecular FormulaC28H24F2N2O6S2
Molecular Weight586.64 g/mol
Exact Mass586.10
IUPAC Name[4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C28H24F2N2O6S2/c1-20(33)31-25-10-16-27(17-11-25)39(34,35)32(18-21-2-6-23(29)7-3-21)19-22-4-12-26(13-5-22)38-40(36,37)28-14-8-24(30)9-15-28/h2-17H,18-19H2,1H3,(H,31,33)
InChIKeyOPDNJANQSKLMSY-UHFFFAOYSA-N
XLogP5.08
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5189862
[4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3260898
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
[4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111196
N-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126063548
N-[4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 6462480
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-phenoxyphenyl)acetamide
CID 126068032
N-(4-acetamidophenyl)-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 2546752
[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3297621
N-[4-[cyclohexyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide
CID 9356254
1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587774

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3427654) is [4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of [4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is OPDNJANQSKLMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O6S2/c1-20(33)31-25-10-16-27(17-11-25)39(34,35)32(18-21-2-6-23(29)7-3-21)19-22-4-12-26(13-5-22)38-40(36,37)28-14-8-24(30)9-15-28/h2-17H,18-19H2,1H3,(H,31,33).
What are the key properties of [4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 586.64 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3427654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).