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

C25H19ClF3NO6S2 — CID 4196487

IUPAC[3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19ClF3NO6S2/c26-20-9-11-23(12-10-20)37(31,32)30(17-22-7-3-13-35-22)16-18-4-1-6-21(14-18)36-38(33,34)24-8-2-5-19(15-24)25(27,28)29/h1-15H,16-17H2
InChIKeyNCOOIHAIXPWZAM-UHFFFAOYSA-N
MW586.01 g/mol
LogP6.11
Rot. Bonds9

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

[3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4196487) has the molecular formula C25H19ClF3NO6S2 and a molecular weight of 586.01 g/mol. Its IUPAC name is [3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4196487
Molecular FormulaC25H19ClF3NO6S2
Molecular Weight586.01 g/mol
Exact Mass585.03
IUPAC Name[3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19ClF3NO6S2/c26-20-9-11-23(12-10-20)37(31,32)30(17-22-7-3-13-35-22)16-18-4-1-6-21(14-18)36-38(33,34)24-8-2-5-19(15-24)25(27,28)29/h1-15H,16-17H2
InChIKeyNCOOIHAIXPWZAM-UHFFFAOYSA-N
XLogP6.11
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.01
LogP ≤ 56.11
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-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196566
[3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5004251
[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3269757
[3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4592422
[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4163172
[3-[[furan-2-ylmethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775535
[5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3398056
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
[3-[[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775390
4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
CID 23857762
N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 44759678

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4196487) is [3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is O=S(=O)(Oc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is NCOOIHAIXPWZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3NO6S2/c26-20-9-11-23(12-10-20)37(31,32)30(17-22-7-3-13-35-22)16-18-4-1-6-21(14-18)36-38(33,34)24-8-2-5-19(15-24)25(27,28)29/h1-15H,16-17H2.
What are the key properties of [3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 586.01 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4196487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).