[3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C29H28F3NO6S2 — CID 4196566

IUPAC[3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(Cc2cccc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)Cc2ccco2)cc1
InChIInChI=1S/C29H28F3NO6S2/c1-28(2,3)22-12-14-26(15-13-22)40(34,35)33(20-25-10-6-16-38-25)19-21-7-4-9-24(17-21)39-41(36,37)27-11-5-8-23(18-27)29(30,31)32/h4-18H,19-20H2,1-3H3
InChIKeyWONHDBPVFKJSQB-UHFFFAOYSA-N
MW607.67 g/mol
LogP6.75
Rot. Bonds9

About [3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4196566) has the molecular formula C29H28F3NO6S2 and a molecular weight of 607.67 g/mol. Its IUPAC name is [3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4196566
Molecular FormulaC29H28F3NO6S2
Molecular Weight607.67 g/mol
Exact Mass607.13
IUPAC Name[3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(Cc2cccc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)Cc2ccco2)cc1
InChIInChI=1S/C29H28F3NO6S2/c1-28(2,3)22-12-14-26(15-13-22)40(34,35)33(20-25-10-6-16-38-25)19-21-7-4-9-24(17-21)39-41(36,37)27-11-5-8-23(18-27)29(30,31)32/h4-18H,19-20H2,1-3H3
InChIKeyWONHDBPVFKJSQB-UHFFFAOYSA-N
XLogP6.75
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196487
[3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4592422
[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3269757
[5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3398056
[3-[[furan-2-ylmethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775535
[3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5004251
4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
CID 23857762
[3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
CID 4137449
[3-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4677746
N-(furan-2-ylmethyl)-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 167947468
[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4084644
N-(furan-2-ylmethyl)-N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 90495783

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4196566) is [3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)(C)c1ccc(S(=O)(=O)N(Cc2cccc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)Cc2ccco2)cc1.
What is the InChIKey of [3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is WONHDBPVFKJSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO6S2/c1-28(2,3)22-12-14-26(15-13-22)40(34,35)33(20-25-10-6-16-38-25)19-21-7-4-9-24(17-21)39-41(36,37)27-11-5-8-23(18-27)29(30,31)32/h4-18H,19-20H2,1-3H3.
What are the key properties of [3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 607.67 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4196566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).