3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

C28H22Cl4FNO6S2 — CID 58531343

IUPAC3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(CCc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C28H22Cl4FNO6S2/c29-20-11-23(31)27(35)25(13-20)41(37,38)9-8-17-2-1-3-19(10-17)16-34(15-18-4-6-22(33)7-5-18)42(39,40)26-14-21(30)12-24(32)28(26)36/h1-7,10-14,35-36H,8-9,15-16H2
InChIKeyMTRVPGVQXOLALB-UHFFFAOYSA-N
MW693.43 g/mol
LogP7.26
Rot. Bonds10

About 3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (PubChem CID 58531343) has the molecular formula C28H22Cl4FNO6S2 and a molecular weight of 693.43 g/mol. Its IUPAC name is 3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
PubChem CID58531343
Molecular FormulaC28H22Cl4FNO6S2
Molecular Weight693.43 g/mol
Exact Mass690.96
IUPAC Name3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(CCc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C28H22Cl4FNO6S2/c29-20-11-23(31)27(35)25(13-20)41(37,38)9-8-17-2-1-3-19(10-17)16-34(15-18-4-6-22(33)7-5-18)42(39,40)26-14-21(30)12-24(32)28(26)36/h1-7,10-14,35-36H,8-9,15-16H2
InChIKeyMTRVPGVQXOLALB-UHFFFAOYSA-N
XLogP7.26
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.43
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (CID 58531343) is 3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is O=S(=O)(CCc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The InChIKey is MTRVPGVQXOLALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl4FNO6S2/c29-20-11-23(31)27(35)25(13-20)41(37,38)9-8-17-2-1-3-19(10-17)16-34(15-18-4-6-22(33)7-5-18)42(39,40)26-14-21(30)12-24(32)28(26)36/h1-7,10-14,35-36H,8-9,15-16H2.
What are the key properties of 3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide has a molecular weight of 693.43 g/mol, XLogP of 7.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[3-[2-(3,5-dichloro-2-hydroxyphenyl)sulfonylethyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 58531343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).