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

C27H21Cl2FN2O4S — CID 58531590

IUPAC3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzamide
SMILESNC(=O)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C27H21Cl2FN2O4S/c28-22-8-6-19(7-9-22)20-3-1-2-18(12-20)16-32(15-17-4-10-23(30)11-5-17)37(35,36)25-14-21(27(31)34)13-24(29)26(25)33/h1-14,33H,15-16H2,(H2,31,34)
InChIKeyAXXORUWGTHNMSQ-UHFFFAOYSA-N
MW559.45 g/mol
LogP6.00
Rot. Bonds8

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

3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzamide (PubChem CID 58531590) has the molecular formula C27H21Cl2FN2O4S and a molecular weight of 559.45 g/mol. Its IUPAC name is 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzamide
PubChem CID58531590
Molecular FormulaC27H21Cl2FN2O4S
Molecular Weight559.45 g/mol
Exact Mass558.06
IUPAC Name3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzamide
SMILESNC(=O)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C27H21Cl2FN2O4S/c28-22-8-6-19(7-9-22)20-3-1-2-18(12-20)16-32(15-17-4-10-23(30)11-5-17)37(35,36)25-14-21(27(31)34)13-24(29)26(25)33/h1-14,33H,15-16H2,(H2,31,34)
InChIKeyAXXORUWGTHNMSQ-UHFFFAOYSA-N
XLogP6.00
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.45
LogP ≤ 56.00
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-hydroxybenzamide?
The IUPAC name of 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzamide (CID 58531590) is 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzamide is NC(=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-hydroxybenzamide?
The InChIKey is AXXORUWGTHNMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN2O4S/c28-22-8-6-19(7-9-22)20-3-1-2-18(12-20)16-32(15-17-4-10-23(30)11-5-17)37(35,36)25-14-21(27(31)34)13-24(29)26(25)33/h1-14,33H,15-16H2,(H2,31,34).
What are the key properties of 3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzamide?
3-chloro-5-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-4-hydroxybenzamide has a molecular weight of 559.45 g/mol, XLogP of 6.00, 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-hydroxybenzamide is sourced from PubChem (CID 58531590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).