methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate

C28H22Cl2FNO5S — CID 58531512

IUPACmethyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1O
InChIInChI=1S/C28H22Cl2FNO5S/c1-37-28(34)25-14-23(30)15-26(27(25)33)38(35,36)32(16-18-5-11-24(31)12-6-18)17-19-3-2-4-21(13-19)20-7-9-22(29)10-8-20/h2-15,33H,16-17H2,1H3
InChIKeyFEHCCBFTAICJPK-UHFFFAOYSA-N
MW574.46 g/mol
LogP6.68
Rot. Bonds8

About methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate

methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate (PubChem CID 58531512) has the molecular formula C28H22Cl2FNO5S and a molecular weight of 574.46 g/mol. Its IUPAC name is methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate
PubChem CID58531512
Molecular FormulaC28H22Cl2FNO5S
Molecular Weight574.46 g/mol
Exact Mass573.06
IUPAC Namemethyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1O
InChIInChI=1S/C28H22Cl2FNO5S/c1-37-28(34)25-14-23(30)15-26(27(25)33)38(35,36)32(16-18-5-11-24(31)12-6-18)17-19-3-2-4-21(13-19)20-7-9-22(29)10-8-20/h2-15,33H,16-17H2,1H3
InChIKeyFEHCCBFTAICJPK-UHFFFAOYSA-N
XLogP6.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.46
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate (CID 58531512) is methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate is COC(=O)c1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1O.
What is the InChIKey of methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate?
The InChIKey is FEHCCBFTAICJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2FNO5S/c1-37-28(34)25-14-23(30)15-26(27(25)33)38(35,36)32(16-18-5-11-24(31)12-6-18)17-19-3-2-4-21(13-19)20-7-9-22(29)10-8-20/h2-15,33H,16-17H2,1H3.
What are the key properties of methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate?
methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate has a molecular weight of 574.46 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxybenzoate is sourced from PubChem (CID 58531512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).