[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate

C24H25FN2O4S2 — CID 4197068

IUPAC[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCSc1ccc(NC(=O)N(Cc2cccc(OS(=O)(=O)c3ccc(F)cc3)c2)C(C)C)cc1
InChIInChI=1S/C24H25FN2O4S2/c1-17(2)27(24(28)26-20-9-11-22(32-3)12-10-20)16-18-5-4-6-21(15-18)31-33(29,30)23-13-7-19(25)8-14-23/h4-15,17H,16H2,1-3H3,(H,26,28)
InChIKeyHFJZQLQRDSTLLF-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.76
Rot. Bonds8

About [3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4197068) has the molecular formula C24H25FN2O4S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is [3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4197068
Molecular FormulaC24H25FN2O4S2
Molecular Weight488.61 g/mol
Exact Mass488.12
IUPAC Name[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCSc1ccc(NC(=O)N(Cc2cccc(OS(=O)(=O)c3ccc(F)cc3)c2)C(C)C)cc1
InChIInChI=1S/C24H25FN2O4S2/c1-17(2)27(24(28)26-20-9-11-22(32-3)12-10-20)16-18-5-4-6-21(15-18)31-33(29,30)23-13-7-19(25)8-14-23/h4-15,17H,16H2,1-3H3,(H,26,28)
InChIKeyHFJZQLQRDSTLLF-UHFFFAOYSA-N
XLogP5.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.76
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

[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111
[3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4615517
[3-[[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4088119
[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4656321
[3-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 42811416
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
[3-[[cyclohexylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4617878
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5047777
[3-[[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301770
[3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301769
[3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42882349

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4197068) is [3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate is CSc1ccc(NC(=O)N(Cc2cccc(OS(=O)(=O)c3ccc(F)cc3)c2)C(C)C)cc1.
What is the InChIKey of [3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is HFJZQLQRDSTLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4S2/c1-17(2)27(24(28)26-20-9-11-22(32-3)12-10-20)16-18-5-4-6-21(15-18)31-33(29,30)23-13-7-19(25)8-14-23/h4-15,17H,16H2,1-3H3,(H,26,28).
What are the key properties of [3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 488.61 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4197068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).