2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid

C21H19NO6S — CID 45486017

IUPAC2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid
SMILESCOc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H19NO6S/c1-27-16-10-11-20(28-17-7-5-6-15(12-17)13-21(23)24)19(14-16)22-29(25,26)18-8-3-2-4-9-18/h2-12,14,22H,13H2,1H3,(H,23,24)
InChIKeySBVYTWNHKAGTKI-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.92
Rot. Bonds8

About 2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid

2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid (PubChem CID 45486017) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid
PubChem CID45486017
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid
SMILESCOc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H19NO6S/c1-27-16-10-11-20(28-17-7-5-6-15(12-17)13-21(23)24)19(14-16)22-29(25,26)18-8-3-2-4-9-18/h2-12,14,22H,13H2,1H3,(H,23,24)
InChIKeySBVYTWNHKAGTKI-UHFFFAOYSA-N
XLogP3.92
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid (CID 45486017) is 2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid is COc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid?
The InChIKey is SBVYTWNHKAGTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-27-16-10-11-20(28-17-7-5-6-15(12-17)13-21(23)24)19(14-16)22-29(25,26)18-8-3-2-4-9-18/h2-12,14,22H,13H2,1H3,(H,23,24).
What are the key properties of 2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid?
2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid has a molecular weight of 413.45 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(benzenesulfonamido)-4-methoxyphenoxy]phenyl]acetic acid is sourced from PubChem (CID 45486017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).