3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide

C31H28Cl2FNO4S — CID 58531589

IUPAC3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide
SMILESCC(C)CC(=O)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C31H28Cl2FNO4S/c1-20(2)14-29(36)25-16-28(33)31(37)30(17-25)40(38,39)35(18-21-6-12-27(34)13-7-21)19-22-4-3-5-24(15-22)23-8-10-26(32)11-9-23/h3-13,15-17,20,37H,14,18-19H2,1-2H3
InChIKeyVKYPDXVIUITOSW-UHFFFAOYSA-N
MW600.54 g/mol
LogP8.12
Rot. Bonds10

About 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide

3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide (PubChem CID 58531589) has the molecular formula C31H28Cl2FNO4S and a molecular weight of 600.54 g/mol. Its IUPAC name is 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide
PubChem CID58531589
Molecular FormulaC31H28Cl2FNO4S
Molecular Weight600.54 g/mol
Exact Mass599.11
IUPAC Name3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide
SMILESCC(C)CC(=O)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C31H28Cl2FNO4S/c1-20(2)14-29(36)25-16-28(33)31(37)30(17-25)40(38,39)35(18-21-6-12-27(34)13-7-21)19-22-4-3-5-24(15-22)23-8-10-26(32)11-9-23/h3-13,15-17,20,37H,14,18-19H2,1-2H3
InChIKeyVKYPDXVIUITOSW-UHFFFAOYSA-N
XLogP8.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.54
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide (CID 58531589) is 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide is CC(C)CC(=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-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide?
The InChIKey is VKYPDXVIUITOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2FNO4S/c1-20(2)14-29(36)25-16-28(33)31(37)30(17-25)40(38,39)35(18-21-6-12-27(34)13-7-21)19-22-4-3-5-24(15-22)23-8-10-26(32)11-9-23/h3-13,15-17,20,37H,14,18-19H2,1-2H3.
What are the key properties of 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide?
3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide has a molecular weight of 600.54 g/mol, XLogP of 8.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-methylbutanoyl)benzenesulfonamide is sourced from PubChem (CID 58531589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).