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

C20H13Cl2F3N2O5S — CID 23211124

IUPAC5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C20H13Cl2F3N2O5S/c21-12-4-6-16(32-17-7-5-13(22)10-18(17)33(29,30)31)15(9-12)27-19(28)26-14-3-1-2-11(8-14)20(23,24)25/h1-10H,(H2,26,27,28)(H,29,30,31)
InChIKeyAYSVAELGTZNRKU-UHFFFAOYSA-N
MW521.30 g/mol
LogP6.70
Rot. Bonds5

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

5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid (PubChem CID 23211124) has the molecular formula C20H13Cl2F3N2O5S and a molecular weight of 521.30 g/mol. Its IUPAC name is 5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid
PubChem CID23211124
Molecular FormulaC20H13Cl2F3N2O5S
Molecular Weight521.30 g/mol
Exact Mass519.99
IUPAC Name5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C20H13Cl2F3N2O5S/c21-12-4-6-16(32-17-7-5-13(22)10-18(17)33(29,30)31)15(9-12)27-19(28)26-14-3-1-2-11(8-14)20(23,24)25/h1-10H,(H2,26,27,28)(H,29,30,31)
InChIKeyAYSVAELGTZNRKU-UHFFFAOYSA-N
XLogP6.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.30
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonate
CID 4685844
4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10109069
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
N-(5-chloro-2-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109039094
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843
1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
CID 71552865
3,5-dichloro-2-[4-chloro-2-[(4-chloro-2-methylphenyl)carbamoylamino]phenoxy]benzenesulfonic acid
CID 15407341
1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 71718728
2-(2-bromo-4-chlorophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7900662
2-(4-chloro-2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3277013
1-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 34064102
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid?
The IUPAC name of 5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid (CID 23211124) is 5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid?
The canonical SMILES for 5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)O.
What is the InChIKey of 5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid?
The InChIKey is AYSVAELGTZNRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O5S/c21-12-4-6-16(32-17-7-5-13(22)10-18(17)33(29,30)31)15(9-12)27-19(28)26-14-3-1-2-11(8-14)20(23,24)25/h1-10H,(H2,26,27,28)(H,29,30,31).
What are the key properties of 5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid?
5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid has a molecular weight of 521.30 g/mol, XLogP of 6.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzenesulfonic acid is sourced from PubChem (CID 23211124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).