5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate

C20H11Cl3F3N2O5S- — CID 4685844

IUPAC5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)[O-]
InChIInChI=1S/C20H12Cl3F3N2O5S/c21-10-1-5-16(33-17-6-2-11(22)8-18(17)34(30,31)32)15(7-10)28-19(29)27-12-3-4-14(23)13(9-12)20(24,25)26/h1-9H,(H2,27,28,29)(H,30,31,32)/p-1
InChIKeyDHLDXJGUPNIISI-UHFFFAOYSA-M
MW554.74 g/mol
LogP7.01
Rot. Bonds5

About 5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate

5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate (PubChem CID 4685844) has the molecular formula C20H11Cl3F3N2O5S- and a molecular weight of 554.74 g/mol. Its IUPAC name is 5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate.

Molecular Properties

Compound Name5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate
PubChem CID4685844
Molecular FormulaC20H11Cl3F3N2O5S-
Molecular Weight554.74 g/mol
Exact Mass552.94
IUPAC Name5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)[O-]
InChIInChI=1S/C20H12Cl3F3N2O5S/c21-10-1-5-16(33-17-6-2-11(22)8-18(17)34(30,31)32)15(7-10)28-19(29)27-12-3-4-14(23)13(9-12)20(24,25)26/h1-9H,(H2,27,28,29)(H,30,31,32)/p-1
InChIKeyDHLDXJGUPNIISI-UHFFFAOYSA-M
XLogP7.01
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid
CID 23211124
1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
CID 71552865
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 170149340
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 2810421
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
CID 53465158
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768
1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11177530
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate?
The IUPAC name of 5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate (CID 4685844) is 5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate.
What is the SMILES notation for 5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate?
The canonical SMILES for 5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)[O-].
What is the InChIKey of 5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate?
The InChIKey is DHLDXJGUPNIISI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H12Cl3F3N2O5S/c21-10-1-5-16(33-17-6-2-11(22)8-18(17)34(30,31)32)15(7-10)28-19(29)27-12-3-4-14(23)13(9-12)20(24,25)26/h1-9H,(H2,27,28,29)(H,30,31,32)/p-1.
What are the key properties of 5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate?
5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate has a molecular weight of 554.74 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate is sourced from PubChem (CID 4685844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).