4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid

C21H14Cl2F3NO6S2 — CID 71738628

IUPAC4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H14Cl2F3NO6S2/c22-14-5-8-19(34(30,31)11-12-1-3-13(4-2-12)20(28)29)18(9-14)27-35(32,33)15-6-7-17(23)16(10-15)21(24,25)26/h1-10,27H,11H2,(H,28,29)
InChIKeyZJWJMMORISKOLX-UHFFFAOYSA-N
MW568.38 g/mol
LogP5.49
Rot. Bonds7

About 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid

4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid (PubChem CID 71738628) has the molecular formula C21H14Cl2F3NO6S2 and a molecular weight of 568.38 g/mol. Its IUPAC name is 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid
PubChem CID71738628
Molecular FormulaC21H14Cl2F3NO6S2
Molecular Weight568.38 g/mol
Exact Mass566.96
IUPAC Name4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H14Cl2F3NO6S2/c22-14-5-8-19(34(30,31)11-12-1-3-13(4-2-12)20(28)29)18(9-14)27-35(32,33)15-6-7-17(23)16(10-15)21(24,25)26/h1-10,27H,11H2,(H,28,29)
InChIKeyZJWJMMORISKOLX-UHFFFAOYSA-N
XLogP5.49
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.38
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate
CID 121297623
2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonyl-N-methylacetamide
CID 57378764
methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate
CID 71738701
4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-fluorobenzoic acid
CID 59303000
4-chloro-N-(5-chloro-2-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67972012
2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanyl-N-methylacetamide
CID 57378760
4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide
CID 71738424
2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanyl-N,N-dimethylacetamide
CID 67972274
bis[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenoxy]-oxophosphanium
CID 88537963
4-chloro-N-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 54115765
4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenoxy]-3-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 57393496
methyl 2-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate
CID 71738286

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid?
The IUPAC name of 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid (CID 71738628) is 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid?
The InChIKey is ZJWJMMORISKOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3NO6S2/c22-14-5-8-19(34(30,31)11-12-1-3-13(4-2-12)20(28)29)18(9-14)27-35(32,33)15-6-7-17(23)16(10-15)21(24,25)26/h1-10,27H,11H2,(H,28,29).
What are the key properties of 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid?
4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid has a molecular weight of 568.38 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 71738628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).