[3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C25H24ClF3N2O4S — CID 5203923

IUPAC[3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCc1ccc(NC(=O)N(Cc2cccc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)C(C)C)cc1Cl
InChIInChI=1S/C25H24ClF3N2O4S/c1-16(2)31(24(32)30-20-11-10-17(3)23(26)14-20)15-18-6-4-8-21(12-18)35-36(33,34)22-9-5-7-19(13-22)25(27,28)29/h4-14,16H,15H2,1-3H3,(H,30,32)
InChIKeySTOISLKQPQATMX-UHFFFAOYSA-N
MW540.99 g/mol
LogP6.88
Rot. Bonds7

About [3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 5203923) has the molecular formula C25H24ClF3N2O4S and a molecular weight of 540.99 g/mol. Its IUPAC name is [3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID5203923
Molecular FormulaC25H24ClF3N2O4S
Molecular Weight540.99 g/mol
Exact Mass540.11
IUPAC Name[3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCc1ccc(NC(=O)N(Cc2cccc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)C(C)C)cc1Cl
InChIInChI=1S/C25H24ClF3N2O4S/c1-16(2)31(24(32)30-20-11-10-17(3)23(26)14-20)15-18-6-4-8-21(12-18)35-36(33,34)22-9-5-7-19(13-22)25(27,28)29/h4-14,16H,15H2,1-3H3,(H,30,32)
InChIKeySTOISLKQPQATMX-UHFFFAOYSA-N
XLogP6.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.99
LogP ≤ 56.88
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-[[(3-ethylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4283759
[3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4113114
[3-[[benzylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3538136
[3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4098233
[3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956245
[3-[[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775390
[3-[[butan-2-yl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4146999
[3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3576260
[3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 4048694
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111
[3-[[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5110209
[2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4275101

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 5203923) is [3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is Cc1ccc(NC(=O)N(Cc2cccc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)C(C)C)cc1Cl.
What is the InChIKey of [3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is STOISLKQPQATMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O4S/c1-16(2)31(24(32)30-20-11-10-17(3)23(26)14-20)15-18-6-4-8-21(12-18)35-36(33,34)22-9-5-7-19(13-22)25(27,28)29/h4-14,16H,15H2,1-3H3,(H,30,32).
What are the key properties of [3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 540.99 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 5203923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).