[4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C22H18F3NO4S2 — CID 71959258

IUPAC[4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(c1cccs1)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C1CC1
InChIInChI=1S/C22H18F3NO4S2/c23-22(24,25)16-3-1-4-19(13-16)32(28,29)30-18-10-6-15(7-11-18)14-26(17-8-9-17)21(27)20-5-2-12-31-20/h1-7,10-13,17H,8-9,14H2
InChIKeyFQZHYVBOELBGJV-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.34
Rot. Bonds7

About [4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 71959258) has the molecular formula C22H18F3NO4S2 and a molecular weight of 481.52 g/mol. Its IUPAC name is [4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID71959258
Molecular FormulaC22H18F3NO4S2
Molecular Weight481.52 g/mol
Exact Mass481.06
IUPAC Name[4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(c1cccs1)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C1CC1
InChIInChI=1S/C22H18F3NO4S2/c23-22(24,25)16-3-1-4-19(13-16)32(28,29)30-18-10-6-15(7-11-18)14-26(17-8-9-17)21(27)20-5-2-12-31-20/h1-7,10-13,17H,8-9,14H2
InChIKeyFQZHYVBOELBGJV-UHFFFAOYSA-N
XLogP5.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.34
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 [4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 71959258) is [4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is O=C(c1cccs1)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C1CC1.
What is the InChIKey of [4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is FQZHYVBOELBGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S2/c23-22(24,25)16-3-1-4-19(13-16)32(28,29)30-18-10-6-15(7-11-18)14-26(17-8-9-17)21(27)20-5-2-12-31-20/h1-7,10-13,17H,8-9,14H2.
What are the key properties of [4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 481.52 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 71959258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).