3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid

C27H20Cl2FNO5S — CID 58531543

IUPAC3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C27H20Cl2FNO5S/c28-22-8-6-19(7-9-22)20-3-1-2-18(12-20)16-31(15-17-4-10-23(30)11-5-17)37(35,36)25-14-21(27(33)34)13-24(29)26(25)32/h1-14,32H,15-16H2,(H,33,34)
InChIKeyKZLRMQFHKZJMSL-UHFFFAOYSA-N
MW560.43 g/mol
LogP6.59
Rot. Bonds8

About 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid

3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid (PubChem CID 58531543) has the molecular formula C27H20Cl2FNO5S and a molecular weight of 560.43 g/mol. Its IUPAC name is 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid
PubChem CID58531543
Molecular FormulaC27H20Cl2FNO5S
Molecular Weight560.43 g/mol
Exact Mass559.04
IUPAC Name3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C27H20Cl2FNO5S/c28-22-8-6-19(7-9-22)20-3-1-2-18(12-20)16-31(15-17-4-10-23(30)11-5-17)37(35,36)25-14-21(27(33)34)13-24(29)26(25)32/h1-14,32H,15-16H2,(H,33,34)
InChIKeyKZLRMQFHKZJMSL-UHFFFAOYSA-N
XLogP6.59
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.43
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid (CID 58531543) is 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid is O=C(O)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid?
The InChIKey is KZLRMQFHKZJMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2FNO5S/c28-22-8-6-19(7-9-22)20-3-1-2-18(12-20)16-31(15-17-4-10-23(30)11-5-17)37(35,36)25-14-21(27(33)34)13-24(29)26(25)32/h1-14,32H,15-16H2,(H,33,34).
What are the key properties of 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid?
3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid has a molecular weight of 560.43 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 58531543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).