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

C23H21Cl2FN2O3S — CID 155781680

IUPAC2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfinamoylphenyl)methyl]benzamide
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)NCc3ccc(S(N)=O)cc3)c2Cl)c1
InChIInChI=1S/C23H21Cl2FN2O3S/c1-13(2)15-9-16(26)11-17(10-15)31-22-20(24)8-7-19(21(22)25)23(29)28-12-14-3-5-18(6-4-14)32(27)30/h3-11,13H,12,27H2,1-2H3,(H,28,29)
InChIKeyWDQJTPMFJGIFLY-UHFFFAOYSA-N
MW495.40 g/mol
LogP5.96
Rot. Bonds7

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

2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfinamoylphenyl)methyl]benzamide (PubChem CID 155781680) has the molecular formula C23H21Cl2FN2O3S and a molecular weight of 495.40 g/mol. Its IUPAC name is 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfinamoylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfinamoylphenyl)methyl]benzamide
PubChem CID155781680
Molecular FormulaC23H21Cl2FN2O3S
Molecular Weight495.40 g/mol
Exact Mass494.06
IUPAC Name2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfinamoylphenyl)methyl]benzamide
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)NCc3ccc(S(N)=O)cc3)c2Cl)c1
InChIInChI=1S/C23H21Cl2FN2O3S/c1-13(2)15-9-16(26)11-17(10-15)31-22-20(24)8-7-19(21(22)25)23(29)28-12-14-3-5-18(6-4-14)32(27)30/h3-11,13H,12,27H2,1-2H3,(H,28,29)
InChIKeyWDQJTPMFJGIFLY-UHFFFAOYSA-N
XLogP5.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-sulfinamoylphenyl)methyl]benzamide?
The IUPAC name of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfinamoylphenyl)methyl]benzamide (CID 155781680) is 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfinamoylphenyl)methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfinamoylphenyl)methyl]benzamide?
The canonical SMILES for 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfinamoylphenyl)methyl]benzamide is CC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)NCc3ccc(S(N)=O)cc3)c2Cl)c1.
What is the InChIKey of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfinamoylphenyl)methyl]benzamide?
The InChIKey is WDQJTPMFJGIFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O3S/c1-13(2)15-9-16(26)11-17(10-15)31-22-20(24)8-7-19(21(22)25)23(29)28-12-14-3-5-18(6-4-14)32(27)30/h3-11,13H,12,27H2,1-2H3,(H,28,29).
What are the key properties of 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfinamoylphenyl)methyl]benzamide?
2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfinamoylphenyl)methyl]benzamide has a molecular weight of 495.40 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)-N-[(4-sulfinamoylphenyl)methyl]benzamide is sourced from PubChem (CID 155781680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).