2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide

C21H16ClF3N2O5S — CID 90466460

IUPAC2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(Oc2cc(C(F)(F)F)ccc2C(=O)Nc2cccc(S(N)(=O)=O)c2)c(Cl)c1
InChIInChI=1S/C21H16ClF3N2O5S/c1-31-14-6-8-18(17(22)11-14)32-19-9-12(21(23,24)25)5-7-16(19)20(28)27-13-3-2-4-15(10-13)33(26,29)30/h2-11H,1H3,(H,27,28)(H2,26,29,30)
InChIKeyZMECPDMZMKHKLY-UHFFFAOYSA-N
MW500.88 g/mol
LogP5.06
Rot. Bonds6

About 2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide

2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide (PubChem CID 90466460) has the molecular formula C21H16ClF3N2O5S and a molecular weight of 500.88 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide
PubChem CID90466460
Molecular FormulaC21H16ClF3N2O5S
Molecular Weight500.88 g/mol
Exact Mass500.04
IUPAC Name2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(Oc2cc(C(F)(F)F)ccc2C(=O)Nc2cccc(S(N)(=O)=O)c2)c(Cl)c1
InChIInChI=1S/C21H16ClF3N2O5S/c1-31-14-6-8-18(17(22)11-14)32-19-9-12(21(23,24)25)5-7-16(19)20(28)27-13-3-2-4-15(10-13)33(26,29)30/h2-11H,1H3,(H,27,28)(H2,26,29,30)
InChIKeyZMECPDMZMKHKLY-UHFFFAOYSA-N
XLogP5.06
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.88
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide (CID 90466460) is 2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide is COc1ccc(Oc2cc(C(F)(F)F)ccc2C(=O)Nc2cccc(S(N)(=O)=O)c2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide?
The InChIKey is ZMECPDMZMKHKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O5S/c1-31-14-6-8-18(17(22)11-14)32-19-9-12(21(23,24)25)5-7-16(19)20(28)27-13-3-2-4-15(10-13)33(26,29)30/h2-11H,1H3,(H,27,28)(H2,26,29,30).
What are the key properties of 2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide?
2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide has a molecular weight of 500.88 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90466460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).