5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid

C22H19F2NO5S — CID 11568537

IUPAC5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCCc2ccc(Oc3ccc(F)c(F)c3)cc2)cc1C(=O)O
InChIInChI=1S/C22H19F2NO5S/c1-14-2-8-18(13-19(14)22(26)27)31(28,29)25-11-10-15-3-5-16(6-4-15)30-17-7-9-20(23)21(24)12-17/h2-9,12-13,25H,10-11H2,1H3,(H,26,27)
InChIKeyQXOLAHSKFJJIBP-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.28
Rot. Bonds8

About 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid

5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid (PubChem CID 11568537) has the molecular formula C22H19F2NO5S and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid
PubChem CID11568537
Molecular FormulaC22H19F2NO5S
Molecular Weight447.46 g/mol
Exact Mass447.10
IUPAC Name5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCCc2ccc(Oc3ccc(F)c(F)c3)cc2)cc1C(=O)O
InChIInChI=1S/C22H19F2NO5S/c1-14-2-8-18(13-19(14)22(26)27)31(28,29)25-11-10-15-3-5-16(6-4-15)30-17-7-9-20(23)21(24)12-17/h2-9,12-13,25H,10-11H2,1H3,(H,26,27)
InChIKeyQXOLAHSKFJJIBP-UHFFFAOYSA-N
XLogP4.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid (CID 11568537) is 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)NCCc2ccc(Oc3ccc(F)c(F)c3)cc2)cc1C(=O)O.
What is the InChIKey of 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid?
The InChIKey is QXOLAHSKFJJIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO5S/c1-14-2-8-18(13-19(14)22(26)27)31(28,29)25-11-10-15-3-5-16(6-4-15)30-17-7-9-20(23)21(24)12-17/h2-9,12-13,25H,10-11H2,1H3,(H,26,27).
What are the key properties of 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid?
5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid has a molecular weight of 447.46 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 11568537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).