2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide

C23H21Cl2FN2O4S — CID 155781841

IUPAC2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2Cl)c1
InChIInChI=1S/C23H21Cl2FN2O4S/c1-13(2)15-9-16(26)11-17(10-15)32-22-20(24)8-7-19(21(22)25)23(29)28-12-14-3-5-18(6-4-14)33(27,30)31/h3-11,13H,12H2,1-2H3,(H,28,29)(H2,27,30,31)
InChIKeyCRGVKWCOWBEKLK-UHFFFAOYSA-N
MW511.40 g/mol
LogP5.63
Rot. Bonds7

About 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide

2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide (PubChem CID 155781841) has the molecular formula C23H21Cl2FN2O4S and a molecular weight of 511.40 g/mol. Its IUPAC name is 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide
PubChem CID155781841
Molecular FormulaC23H21Cl2FN2O4S
Molecular Weight511.40 g/mol
Exact Mass510.06
IUPAC Name2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2Cl)c1
InChIInChI=1S/C23H21Cl2FN2O4S/c1-13(2)15-9-16(26)11-17(10-15)32-22-20(24)8-7-19(21(22)25)23(29)28-12-14-3-5-18(6-4-14)33(27,30)31/h3-11,13H,12H2,1-2H3,(H,28,29)(H2,27,30,31)
InChIKeyCRGVKWCOWBEKLK-UHFFFAOYSA-N
XLogP5.63
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide?
The IUPAC name of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide (CID 155781841) is 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide?
The canonical SMILES for 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide is CC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2Cl)c1.
What is the InChIKey of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide?
The InChIKey is CRGVKWCOWBEKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O4S/c1-13(2)15-9-16(26)11-17(10-15)32-22-20(24)8-7-19(21(22)25)23(29)28-12-14-3-5-18(6-4-14)33(27,30)31/h3-11,13H,12H2,1-2H3,(H,28,29)(H2,27,30,31).
What are the key properties of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide?
2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide has a molecular weight of 511.40 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide is sourced from PubChem (CID 155781841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).