4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride

C35H27Cl2F4NO9S4 — CID 58531672

IUPAC4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(S(=O)(=O)CCc2cccc(CN(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C35H27Cl2F4NO9S4/c36-28-18-30(37)34(43)33(19-28)55(50,51)42(21-24-9-11-27(12-10-24)26-7-2-1-3-8-26)22-25-6-4-5-23(17-25)15-16-52(44,45)31-14-13-29(54(41,48)49)20-32(31)53(46,47)35(38,39)40/h1-14,17-20,43H,15-16,21-22H2
InChIKeyYNOUCKYGCDEZBQ-UHFFFAOYSA-N
MW880.77 g/mol
LogP7.73
Rot. Bonds13

About 4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride

4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride (PubChem CID 58531672) has the molecular formula C35H27Cl2F4NO9S4 and a molecular weight of 880.77 g/mol. Its IUPAC name is 4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride
PubChem CID58531672
Molecular FormulaC35H27Cl2F4NO9S4
Molecular Weight880.77 g/mol
Exact Mass878.99
IUPAC Name4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(S(=O)(=O)CCc2cccc(CN(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C35H27Cl2F4NO9S4/c36-28-18-30(37)34(43)33(19-28)55(50,51)42(21-24-9-11-27(12-10-24)26-7-2-1-3-8-26)22-25-6-4-5-23(17-25)15-16-52(44,45)31-14-13-29(54(41,48)49)20-32(31)53(46,47)35(38,39)40/h1-14,17-20,43H,15-16,21-22H2
InChIKeyYNOUCKYGCDEZBQ-UHFFFAOYSA-N
XLogP7.73
TPSA160.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.77
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride?
The IUPAC name of 4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride (CID 58531672) is 4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride is O=S(=O)(F)c1ccc(S(=O)(=O)CCc2cccc(CN(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride?
The InChIKey is YNOUCKYGCDEZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Cl2F4NO9S4/c36-28-18-30(37)34(43)33(19-28)55(50,51)42(21-24-9-11-27(12-10-24)26-7-2-1-3-8-26)22-25-6-4-5-23(17-25)15-16-52(44,45)31-14-13-29(54(41,48)49)20-32(31)53(46,47)35(38,39)40/h1-14,17-20,43H,15-16,21-22H2.
What are the key properties of 4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride?
4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride has a molecular weight of 880.77 g/mol, XLogP of 7.73, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride is sourced from PubChem (CID 58531672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).