methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate

C22H16Cl2F3NO4S2 — CID 71738701

IUPACmethyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16Cl2F3NO4S2/c1-32-21(29)14-4-2-13(3-5-14)12-33-20-9-6-15(23)10-19(20)28-34(30,31)16-7-8-18(24)17(11-16)22(25,26)27/h2-11,28H,12H2,1H3
InChIKeyMCAOLYJMMFOZGW-UHFFFAOYSA-N
MW550.41 g/mol
LogP6.89
Rot. Bonds7

About methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate

methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate (PubChem CID 71738701) has the molecular formula C22H16Cl2F3NO4S2 and a molecular weight of 550.41 g/mol. Its IUPAC name is methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate
PubChem CID71738701
Molecular FormulaC22H16Cl2F3NO4S2
Molecular Weight550.41 g/mol
Exact Mass548.98
IUPAC Namemethyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16Cl2F3NO4S2/c1-32-21(29)14-4-2-13(3-5-14)12-33-20-9-6-15(23)10-19(20)28-34(30,31)16-7-8-18(24)17(11-16)22(25,26)27/h2-11,28H,12H2,1H3
InChIKeyMCAOLYJMMFOZGW-UHFFFAOYSA-N
XLogP6.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.41
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 2-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate
CID 71738286
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-methylacetamide
CID 57378760
2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanyl-N,N-dimethylacetamide
CID 67972274
methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 2108537
4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid
CID 71738628
4-chloro-N-(5-chloro-2-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67972012
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
bis[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenoxy]-oxophosphanium
CID 88537963
[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
4-chloro-N-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67227108

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate (CID 71738701) is methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate?
The InChIKey is MCAOLYJMMFOZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3NO4S2/c1-32-21(29)14-4-2-13(3-5-14)12-33-20-9-6-15(23)10-19(20)28-34(30,31)16-7-8-18(24)17(11-16)22(25,26)27/h2-11,28H,12H2,1H3.
What are the key properties of methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate?
methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate has a molecular weight of 550.41 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 71738701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).