[3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C22H27F3N2O4S — CID 71956245

IUPAC[3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCC(C)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)NC(C)C
InChIInChI=1S/C22H27F3N2O4S/c1-5-16(4)27(21(28)26-15(2)3)14-17-8-6-10-19(12-17)31-32(29,30)20-11-7-9-18(13-20)22(23,24)25/h6-13,15-16H,5,14H2,1-4H3,(H,26,28)
InChIKeyAXMHMIAPXGJBQW-UHFFFAOYSA-N
MW472.53 g/mol
LogP5.19
Rot. Bonds8

About [3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 71956245) has the molecular formula C22H27F3N2O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is [3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID71956245
Molecular FormulaC22H27F3N2O4S
Molecular Weight472.53 g/mol
Exact Mass472.16
IUPAC Name[3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCC(C)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)NC(C)C
InChIInChI=1S/C22H27F3N2O4S/c1-5-16(4)27(21(28)26-15(2)3)14-17-8-6-10-19(12-17)31-32(29,30)20-11-7-9-18(13-20)22(23,24)25/h6-13,15-16H,5,14H2,1-4H3,(H,26,28)
InChIKeyAXMHMIAPXGJBQW-UHFFFAOYSA-N
XLogP5.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 55.19
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-[[butan-2-yl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4146999
[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955664
[3-[[butan-2-yl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4066180
[3-[[benzylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3538136
[3-[[(3-ethylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4283759
[3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3576260
[3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4098233
[3-[[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5203923
[3-[[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775390
[3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4113114
[3-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301758
[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4299123

Frequently Asked Questions

What is the IUPAC name of [3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 71956245) is [3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CCC(C)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)NC(C)C.
What is the InChIKey of [3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is AXMHMIAPXGJBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4S/c1-5-16(4)27(21(28)26-15(2)3)14-17-8-6-10-19(12-17)31-32(29,30)20-11-7-9-18(13-20)22(23,24)25/h6-13,15-16H,5,14H2,1-4H3,(H,26,28).
What are the key properties of [3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 472.53 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 71956245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).