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

C23H21Cl2FN2O4S — CID 4615517

IUPAC[3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl2FN2O4S/c1-15(2)28(23(29)27-22-11-6-17(24)13-21(22)25)14-16-4-3-5-19(12-16)32-33(30,31)20-9-7-18(26)8-10-20/h3-13,15H,14H2,1-2H3,(H,27,29)
InChIKeyHASTYTLMHDZOCN-UHFFFAOYSA-N
MW511.40 g/mol
LogP6.34
Rot. Bonds7

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

[3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4615517) has the molecular formula C23H21Cl2FN2O4S and a molecular weight of 511.40 g/mol. Its IUPAC name is [3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4615517
Molecular FormulaC23H21Cl2FN2O4S
Molecular Weight511.40 g/mol
Exact Mass510.06
IUPAC Name[3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl2FN2O4S/c1-15(2)28(23(29)27-22-11-6-17(24)13-21(22)25)14-16-4-3-5-19(12-16)32-33(30,31)20-9-7-18(26)8-10-20/h3-13,15H,14H2,1-2H3,(H,27,29)
InChIKeyHASTYTLMHDZOCN-UHFFFAOYSA-N
XLogP6.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4088119
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111
[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4197068
[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-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 4048694
[3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4051104
[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4656321
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794
[3-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519061

Frequently Asked Questions

What is the IUPAC name of [3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4615517) is [3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is HASTYTLMHDZOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O4S/c1-15(2)28(23(29)27-22-11-6-17(24)13-21(22)25)14-16-4-3-5-19(12-16)32-33(30,31)20-9-7-18(26)8-10-20/h3-13,15H,14H2,1-2H3,(H,27,29).
What are the key properties of [3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 511.40 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4615517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).