5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid

C38H33ClFN3O9S2 — CID 170354154

IUPAC5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(OC2CN(Cc3ccc(NS(=O)(=O)c4ccc(-c5ccc(Cl)cc5)cc4)c(C(=O)O)c3)C2)ccc1NS(=O)(=O)CCc1ccc(F)cc1
InChIInChI=1S/C38H33ClFN3O9S2/c39-28-8-4-26(5-9-28)27-6-13-32(14-7-27)54(50,51)42-36-15-3-25(19-33(36)37(44)45)21-43-22-31(23-43)52-30-12-16-35(34(20-30)38(46)47)41-53(48,49)18-17-24-1-10-29(40)11-2-24/h1-16,19-20,31,41-42H,17-18,21-23H2,(H,44,45)(H,46,47)
InChIKeyCVWTWXFRULZTJG-UHFFFAOYSA-N
MW794.28 g/mol
LogP6.59
Rot. Bonds15

About 5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid

5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 170354154) has the molecular formula C38H33ClFN3O9S2 and a molecular weight of 794.28 g/mol. Its IUPAC name is 5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid
PubChem CID170354154
Molecular FormulaC38H33ClFN3O9S2
Molecular Weight794.28 g/mol
Exact Mass793.13
IUPAC Name5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(OC2CN(Cc3ccc(NS(=O)(=O)c4ccc(-c5ccc(Cl)cc5)cc4)c(C(=O)O)c3)C2)ccc1NS(=O)(=O)CCc1ccc(F)cc1
InChIInChI=1S/C38H33ClFN3O9S2/c39-28-8-4-26(5-9-28)27-6-13-32(14-7-27)54(50,51)42-36-15-3-25(19-33(36)37(44)45)21-43-22-31(23-43)52-30-12-16-35(34(20-30)38(46)47)41-53(48,49)18-17-24-1-10-29(40)11-2-24/h1-16,19-20,31,41-42H,17-18,21-23H2,(H,44,45)(H,46,47)
InChIKeyCVWTWXFRULZTJG-UHFFFAOYSA-N
XLogP6.59
TPSA179.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.28
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid (CID 170354154) is 5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid is O=C(O)c1cc(OC2CN(Cc3ccc(NS(=O)(=O)c4ccc(-c5ccc(Cl)cc5)cc4)c(C(=O)O)c3)C2)ccc1NS(=O)(=O)CCc1ccc(F)cc1.
What is the InChIKey of 5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is CVWTWXFRULZTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClFN3O9S2/c39-28-8-4-26(5-9-28)27-6-13-32(14-7-27)54(50,51)42-36-15-3-25(19-33(36)37(44)45)21-43-22-31(23-43)52-30-12-16-35(34(20-30)38(46)47)41-53(48,49)18-17-24-1-10-29(40)11-2-24/h1-16,19-20,31,41-42H,17-18,21-23H2,(H,44,45)(H,46,47).
What are the key properties of 5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid?
5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 794.28 g/mol, XLogP of 6.59, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-carboxy-4-[2-(4-fluorophenyl)ethylsulfonylamino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 170354154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).