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

C23H21Cl2FN2O4S — CID 165166158

IUPACN-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)ccc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)c2Cl)c1
InChIInChI=1S/C23H21Cl2FN2O4S/c1-13(2)16-9-17(26)11-18(10-16)32-22-20(24)8-5-15(21(22)25)12-28-23(29)14-3-6-19(7-4-14)33(27,30)31/h3-11,13H,12H2,1-2H3,(H,28,29)(H2,27,30,31)
InChIKeyCAIUUHPXEOFNGW-UHFFFAOYSA-N
MW511.40 g/mol
LogP5.63
Rot. Bonds7

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

N-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide (PubChem CID 165166158) has the molecular formula C23H21Cl2FN2O4S and a molecular weight of 511.40 g/mol. Its IUPAC name is N-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide
PubChem CID165166158
Molecular FormulaC23H21Cl2FN2O4S
Molecular Weight511.40 g/mol
Exact Mass510.06
IUPAC NameN-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)ccc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)c2Cl)c1
InChIInChI=1S/C23H21Cl2FN2O4S/c1-13(2)16-9-17(26)11-18(10-16)32-22-20(24)8-5-15(21(22)25)12-28-23(29)14-3-6-19(7-4-14)33(27,30)31/h3-11,13H,12H2,1-2H3,(H,28,29)(H2,27,30,31)
InChIKeyCAIUUHPXEOFNGW-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 N-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide (CID 165166158) is N-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide is CC(C)c1cc(F)cc(Oc2c(Cl)ccc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)c2Cl)c1.
What is the InChIKey of N-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide?
The InChIKey is CAIUUHPXEOFNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O4S/c1-13(2)16-9-17(26)11-18(10-16)32-22-20(24)8-5-15(21(22)25)12-28-23(29)14-3-6-19(7-4-14)33(27,30)31/h3-11,13H,12H2,1-2H3,(H,28,29)(H2,27,30,31).
What are the key properties of N-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide?
N-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide 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 N-[[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]methyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 165166158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).