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

C22H27F3N2O4S — CID 71955664

IUPAC[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCC(C)N(Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)C
InChIInChI=1S/C22H27F3N2O4S/c1-5-16(4)27(21(28)26-15(2)3)14-17-9-6-7-12-20(17)31-32(29,30)19-11-8-10-18(13-19)22(23,24)25/h6-13,15-16H,5,14H2,1-4H3,(H,26,28)
InChIKeyQVFHTXUMVFWCQO-UHFFFAOYSA-N
MW472.53 g/mol
LogP5.19
Rot. Bonds8

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

[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 71955664) has the molecular formula C22H27F3N2O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID71955664
Molecular FormulaC22H27F3N2O4S
Molecular Weight472.53 g/mol
Exact Mass472.16
IUPAC Name[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCC(C)N(Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)C
InChIInChI=1S/C22H27F3N2O4S/c1-5-16(4)27(21(28)26-15(2)3)14-17-9-6-7-12-20(17)31-32(29,30)19-11-8-10-18(13-19)22(23,24)25/h6-13,15-16H,5,14H2,1-4H3,(H,26,28)
InChIKeyQVFHTXUMVFWCQO-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(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956245
[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955645
[2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 97038143
[2-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956619
[2-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956617
[2-[[[(2R)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93302030
[3-[[butan-2-yl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4146999
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83272900
[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959632
[2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate
CID 42811610
[5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98335920
[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304416

Frequently Asked Questions

What is the IUPAC name of [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 71955664) is [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CCC(C)N(Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)C.
What is the InChIKey of [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is QVFHTXUMVFWCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4S/c1-5-16(4)27(21(28)26-15(2)3)14-17-9-6-7-12-20(17)31-32(29,30)19-11-8-10-18(13-19)22(23,24)25/h6-13,15-16H,5,14H2,1-4H3,(H,26,28).
What are the key properties of [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[2-[[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 [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 71955664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).