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

C24H22Cl2FNO4S — CID 165166157

IUPAC2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(3-methylsulfonylphenyl)methyl]benzamide
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)NCc3cccc(S(C)(=O)=O)c3)c2Cl)c1
InChIInChI=1S/C24H22Cl2FNO4S/c1-14(2)16-10-17(27)12-18(11-16)32-23-21(25)8-7-20(22(23)26)24(29)28-13-15-5-4-6-19(9-15)33(3,30)31/h4-12,14H,13H2,1-3H3,(H,28,29)
InChIKeyYTGRMOHZLVWHNR-UHFFFAOYSA-N
MW510.41 g/mol
LogP6.38
Rot. Bonds7

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

2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(3-methylsulfonylphenyl)methyl]benzamide (PubChem CID 165166157) has the molecular formula C24H22Cl2FNO4S and a molecular weight of 510.41 g/mol. Its IUPAC name is 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(3-methylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(3-methylsulfonylphenyl)methyl]benzamide
PubChem CID165166157
Molecular FormulaC24H22Cl2FNO4S
Molecular Weight510.41 g/mol
Exact Mass509.06
IUPAC Name2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(3-methylsulfonylphenyl)methyl]benzamide
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)NCc3cccc(S(C)(=O)=O)c3)c2Cl)c1
InChIInChI=1S/C24H22Cl2FNO4S/c1-14(2)16-10-17(27)12-18(11-16)32-23-21(25)8-7-20(22(23)26)24(29)28-13-15-5-4-6-19(9-15)33(3,30)31/h4-12,14H,13H2,1-3H3,(H,28,29)
InChIKeyYTGRMOHZLVWHNR-UHFFFAOYSA-N
XLogP6.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.41
LogP ≤ 56.38
H-Bond Donors ≤ 51
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-[(3-methylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(3-methylsulfonylphenyl)methyl]benzamide (CID 165166157) is 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(3-methylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(3-methylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(3-methylsulfonylphenyl)methyl]benzamide is CC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)NCc3cccc(S(C)(=O)=O)c3)c2Cl)c1.
What is the InChIKey of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(3-methylsulfonylphenyl)methyl]benzamide?
The InChIKey is YTGRMOHZLVWHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FNO4S/c1-14(2)16-10-17(27)12-18(11-16)32-23-21(25)8-7-20(22(23)26)24(29)28-13-15-5-4-6-19(9-15)33(3,30)31/h4-12,14H,13H2,1-3H3,(H,28,29).
What are the key properties of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(3-methylsulfonylphenyl)methyl]benzamide?
2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(3-methylsulfonylphenyl)methyl]benzamide has a molecular weight of 510.41 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 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-[(3-methylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 165166157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).