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

C35H28Cl2FNO4S — CID 58531510

IUPAC3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-phenylpropanoyl)benzenesulfonamide
SMILESO=C(CCc1ccccc1)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C35H28Cl2FNO4S/c36-30-14-12-27(13-15-30)28-8-4-7-26(19-28)23-39(22-25-9-16-31(38)17-10-25)44(42,43)34-21-29(20-32(37)35(34)41)33(40)18-11-24-5-2-1-3-6-24/h1-10,12-17,19-21,41H,11,18,22-23H2
InChIKeySZWOLZXOTCFPLX-UHFFFAOYSA-N
MW648.58 g/mol
LogP8.71
Rot. Bonds11

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

3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-phenylpropanoyl)benzenesulfonamide (PubChem CID 58531510) has the molecular formula C35H28Cl2FNO4S and a molecular weight of 648.58 g/mol. Its IUPAC name is 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-phenylpropanoyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-phenylpropanoyl)benzenesulfonamide
PubChem CID58531510
Molecular FormulaC35H28Cl2FNO4S
Molecular Weight648.58 g/mol
Exact Mass647.11
IUPAC Name3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-phenylpropanoyl)benzenesulfonamide
SMILESO=C(CCc1ccccc1)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C35H28Cl2FNO4S/c36-30-14-12-27(13-15-30)28-8-4-7-26(19-28)23-39(22-25-9-16-31(38)17-10-25)44(42,43)34-21-29(20-32(37)35(34)41)33(40)18-11-24-5-2-1-3-6-24/h1-10,12-17,19-21,41H,11,18,22-23H2
InChIKeySZWOLZXOTCFPLX-UHFFFAOYSA-N
XLogP8.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.58
LogP ≤ 58.71
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-phenylpropanoyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-phenylpropanoyl)benzenesulfonamide (CID 58531510) is 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-phenylpropanoyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-phenylpropanoyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-phenylpropanoyl)benzenesulfonamide is O=C(CCc1ccccc1)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-phenylpropanoyl)benzenesulfonamide?
The InChIKey is SZWOLZXOTCFPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28Cl2FNO4S/c36-30-14-12-27(13-15-30)28-8-4-7-26(19-28)23-39(22-25-9-16-31(38)17-10-25)44(42,43)34-21-29(20-32(37)35(34)41)33(40)18-11-24-5-2-1-3-6-24/h1-10,12-17,19-21,41H,11,18,22-23H2.
What are the key properties of 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-phenylpropanoyl)benzenesulfonamide?
3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-(3-phenylpropanoyl)benzenesulfonamide has a molecular weight of 648.58 g/mol, XLogP of 8.71, 11 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-phenylpropanoyl)benzenesulfonamide is sourced from PubChem (CID 58531510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).