[2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C22H20F3NO4S2 — CID 71956608

IUPAC[2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)N(Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)c1cccs1
InChIInChI=1S/C22H20F3NO4S2/c1-15(2)26(21(27)20-11-6-12-31-20)14-16-7-3-4-10-19(16)30-32(28,29)18-9-5-8-17(13-18)22(23,24)25/h3-13,15H,14H2,1-2H3
InChIKeyCVBGBLKATSUASF-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.59
Rot. Bonds7

About [2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 71956608) has the molecular formula C22H20F3NO4S2 and a molecular weight of 483.53 g/mol. Its IUPAC name is [2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID71956608
Molecular FormulaC22H20F3NO4S2
Molecular Weight483.53 g/mol
Exact Mass483.08
IUPAC Name[2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)N(Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)c1cccs1
InChIInChI=1S/C22H20F3NO4S2/c1-15(2)26(21(27)20-11-6-12-31-20)14-16-7-3-4-10-19(16)30-32(28,29)18-9-5-8-17(13-18)22(23,24)25/h3-13,15H,14H2,1-2H3
InChIKeyCVBGBLKATSUASF-UHFFFAOYSA-N
XLogP5.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 71956608) is [2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)N(Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)c1cccs1.
What is the InChIKey of [2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is CVBGBLKATSUASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4S2/c1-15(2)26(21(27)20-11-6-12-31-20)14-16-7-3-4-10-19(16)30-32(28,29)18-9-5-8-17(13-18)22(23,24)25/h3-13,15H,14H2,1-2H3.
What are the key properties of [2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 483.53 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 71956608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).