[3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C22H25ClF3NO4S — CID 4098233

IUPAC[3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)C(C)(C)CCl
InChIInChI=1S/C22H25ClF3NO4S/c1-15(2)27(20(28)21(3,4)14-23)13-16-7-5-9-18(11-16)31-32(29,30)19-10-6-8-17(12-19)22(24,25)26/h5-12,15H,13-14H2,1-4H3
InChIKeyUWPPSVQPDHDPKI-UHFFFAOYSA-N
MW491.96 g/mol
LogP5.48
Rot. Bonds8

About [3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4098233) has the molecular formula C22H25ClF3NO4S and a molecular weight of 491.96 g/mol. Its IUPAC name is [3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4098233
Molecular FormulaC22H25ClF3NO4S
Molecular Weight491.96 g/mol
Exact Mass491.11
IUPAC Name[3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)C(C)(C)CCl
InChIInChI=1S/C22H25ClF3NO4S/c1-15(2)27(20(28)21(3,4)14-23)13-16-7-5-9-18(11-16)31-32(29,30)19-10-6-8-17(12-19)22(24,25)26/h5-12,15H,13-14H2,1-4H3
InChIKeyUWPPSVQPDHDPKI-UHFFFAOYSA-N
XLogP5.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.96
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3576260
[3-[[benzylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3538136
[3-[[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775390
[3-[[(3-ethylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4283759
[3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956245
[3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5203923
[3-[[butan-2-yl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4066180
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775380
[3-[[butan-2-yl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4146999
[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4299123
[3-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5019156
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4258329

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4098233) is [3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)C(C)(C)CCl.
What is the InChIKey of [3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is UWPPSVQPDHDPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO4S/c1-15(2)27(20(28)21(3,4)14-23)13-16-7-5-9-18(11-16)31-32(29,30)19-10-6-8-17(12-19)22(24,25)26/h5-12,15H,13-14H2,1-4H3.
What are the key properties of [3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 491.96 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4098233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).