[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

C28H24F2N2O5S — CID 5189862

IUPAC[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOc1ccc(NC(=O)N(Cc2ccc(F)cc2)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C28H24F2N2O5S/c1-36-25-14-10-24(11-15-25)31-28(33)32(18-20-2-6-22(29)7-3-20)19-21-4-12-26(13-5-21)37-38(34,35)27-16-8-23(30)9-17-27/h2-17H,18-19H2,1H3,(H,31,33)
InChIKeySGDKEEZWWIFZAJ-UHFFFAOYSA-N
MW538.57 g/mol
LogP5.98
Rot. Bonds9

About [4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 5189862) has the molecular formula C28H24F2N2O5S and a molecular weight of 538.57 g/mol. Its IUPAC name is [4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID5189862
Molecular FormulaC28H24F2N2O5S
Molecular Weight538.57 g/mol
Exact Mass538.14
IUPAC Name[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOc1ccc(NC(=O)N(Cc2ccc(F)cc2)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C28H24F2N2O5S/c1-36-25-14-10-24(11-15-25)31-28(33)32(18-20-2-6-22(29)7-3-20)19-21-4-12-26(13-5-21)37-38(34,35)27-16-8-23(30)9-17-27/h2-17H,18-19H2,1H3,(H,31,33)
InChIKeySGDKEEZWWIFZAJ-UHFFFAOYSA-N
XLogP5.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(4-ethoxyphenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3260898
[4-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135382
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
[4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5177611
[4-[[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3427654
[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4656321
[4-[[2-(dimethylamino)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110998
[4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111196
[4-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805
[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516060
[4-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516059
ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091787

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 5189862) is [4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is COc1ccc(NC(=O)N(Cc2ccc(F)cc2)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of [4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is SGDKEEZWWIFZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O5S/c1-36-25-14-10-24(11-15-25)31-28(33)32(18-20-2-6-22(29)7-3-20)19-21-4-12-26(13-5-21)37-38(34,35)27-16-8-23(30)9-17-27/h2-17H,18-19H2,1H3,(H,31,33).
What are the key properties of [4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 538.57 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5189862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).