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

C23H22F3NO4S2 — CID 71956620

IUPAC[2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CN(Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)c1cccs1
InChIInChI=1S/C23H22F3NO4S2/c1-16(2)14-27(22(28)21-11-6-12-32-21)15-17-7-3-4-10-20(17)31-33(29,30)19-9-5-8-18(13-19)23(24,25)26/h3-13,16H,14-15H2,1-2H3
InChIKeyHQWXMDRZOGFFSA-UHFFFAOYSA-N
MW497.56 g/mol
LogP5.83
Rot. Bonds8

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

[2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 71956620) has the molecular formula C23H22F3NO4S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is [2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID71956620
Molecular FormulaC23H22F3NO4S2
Molecular Weight497.56 g/mol
Exact Mass497.09
IUPAC Name[2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CN(Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)c1cccs1
InChIInChI=1S/C23H22F3NO4S2/c1-16(2)14-27(22(28)21-11-6-12-32-21)15-17-7-3-4-10-20(17)31-33(29,30)19-9-5-8-18(13-19)23(24,25)26/h3-13,16H,14-15H2,1-2H3
InChIKeyHQWXMDRZOGFFSA-UHFFFAOYSA-N
XLogP5.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.83
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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Related Compounds

CID 4320623
CID 4320623
CID 4569738
CID 4569738
CID 45973106
CID 45973106
CID 45973244
CID 45973244
CID 45973257
CID 45973257
CID 45973268
CID 45973268
CID 45973282
CID 45973282
CID 45973360
CID 45973360
CID 45974091
CID 45974091
CID 45974130
CID 45974130
CID 46123192
CID 46123192
CID 68520077
CID 68520077

Frequently Asked Questions

What is the IUPAC name of [2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 71956620) is [2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)CN(Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)c1cccs1.
What is the InChIKey of [2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is HQWXMDRZOGFFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4S2/c1-16(2)14-27(22(28)21-11-6-12-32-21)15-17-7-3-4-10-20(17)31-33(29,30)19-9-5-8-18(13-19)23(24,25)26/h3-13,16H,14-15H2,1-2H3.
What are the key properties of [2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 497.56 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 71956620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).