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

C36H30Cl2FNO5S — CID 58531408

IUPAC3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide
SMILESO=C(Cc1ccc(CCO)cc1)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C36H30Cl2FNO5S/c37-31-12-10-28(11-13-31)29-3-1-2-27(18-29)23-40(22-26-8-14-32(39)15-9-26)46(44,45)35-21-30(20-33(38)36(35)43)34(42)19-25-6-4-24(5-7-25)16-17-41/h1-15,18,20-21,41,43H,16-17,19,22-23H2
InChIKeyABJKMVFGNQIDQG-UHFFFAOYSA-N
MW678.61 g/mol
LogP7.86
Rot. Bonds12

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

3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide (PubChem CID 58531408) has the molecular formula C36H30Cl2FNO5S and a molecular weight of 678.61 g/mol. Its IUPAC name is 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide
PubChem CID58531408
Molecular FormulaC36H30Cl2FNO5S
Molecular Weight678.61 g/mol
Exact Mass677.12
IUPAC Name3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide
SMILESO=C(Cc1ccc(CCO)cc1)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C36H30Cl2FNO5S/c37-31-12-10-28(11-13-31)29-3-1-2-27(18-29)23-40(22-26-8-14-32(39)15-9-26)46(44,45)35-21-30(20-33(38)36(35)43)34(42)19-25-6-4-24(5-7-25)16-17-41/h1-15,18,20-21,41,43H,16-17,19,22-23H2
InChIKeyABJKMVFGNQIDQG-UHFFFAOYSA-N
XLogP7.86
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.61
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide (CID 58531408) is 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide is O=C(Cc1ccc(CCO)cc1)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-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide?
The InChIKey is ABJKMVFGNQIDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2FNO5S/c37-31-12-10-28(11-13-31)29-3-1-2-27(18-29)23-40(22-26-8-14-32(39)15-9-26)46(44,45)35-21-30(20-33(38)36(35)43)34(42)19-25-6-4-24(5-7-25)16-17-41/h1-15,18,20-21,41,43H,16-17,19,22-23H2.
What are the key properties of 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide?
3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-5-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide has a molecular weight of 678.61 g/mol, XLogP of 7.86, 12 rotatable bonds, 2 hydrogen bond donors, and 5 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-[2-[4-(2-hydroxyethyl)phenyl]acetyl]benzenesulfonamide is sourced from PubChem (CID 58531408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).