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

C27H22Cl2FNO3S — CID 58531622

IUPAC5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide
SMILESCc1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1O
InChIInChI=1S/C27H22Cl2FNO3S/c1-18-13-24(29)15-26(27(18)32)35(33,34)31(16-19-5-11-25(30)12-6-19)17-20-3-2-4-22(14-20)21-7-9-23(28)10-8-21/h2-15,32H,16-17H2,1H3
InChIKeyRYADWBBLQQQECE-UHFFFAOYSA-N
MW530.45 g/mol
LogP7.20
Rot. Bonds7

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

5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide (PubChem CID 58531622) has the molecular formula C27H22Cl2FNO3S and a molecular weight of 530.45 g/mol. Its IUPAC name is 5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide
PubChem CID58531622
Molecular FormulaC27H22Cl2FNO3S
Molecular Weight530.45 g/mol
Exact Mass529.07
IUPAC Name5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide
SMILESCc1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1O
InChIInChI=1S/C27H22Cl2FNO3S/c1-18-13-24(29)15-26(27(18)32)35(33,34)31(16-19-5-11-25(30)12-6-19)17-20-3-2-4-22(14-20)21-7-9-23(28)10-8-21/h2-15,32H,16-17H2,1H3
InChIKeyRYADWBBLQQQECE-UHFFFAOYSA-N
XLogP7.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide (CID 58531622) is 5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide is Cc1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1O.
What is the InChIKey of 5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide?
The InChIKey is RYADWBBLQQQECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2FNO3S/c1-18-13-24(29)15-26(27(18)32)35(33,34)31(16-19-5-11-25(30)12-6-19)17-20-3-2-4-22(14-20)21-7-9-23(28)10-8-21/h2-15,32H,16-17H2,1H3.
What are the key properties of 5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide?
5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide has a molecular weight of 530.45 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 58531622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).