2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid

C16H17NO5S — CID 19018998

IUPAC2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid
SMILESCC(NS(=O)(=O)c1ccccc1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H17NO5S/c1-12(17-23(20,21)15-5-3-2-4-6-15)13-7-9-14(10-8-13)22-11-16(18)19/h2-10,12,17H,11H2,1H3,(H,18,19)
InChIKeyLLGOZVWAADCOHH-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.19
Rot. Bonds7

About 2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid

2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid (PubChem CID 19018998) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid
PubChem CID19018998
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid
SMILESCC(NS(=O)(=O)c1ccccc1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H17NO5S/c1-12(17-23(20,21)15-5-3-2-4-6-15)13-7-9-14(10-8-13)22-11-16(18)19/h2-10,12,17H,11H2,1H3,(H,18,19)
InChIKeyLLGOZVWAADCOHH-UHFFFAOYSA-N
XLogP2.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid (CID 19018998) is 2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid is CC(NS(=O)(=O)c1ccccc1)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid?
The InChIKey is LLGOZVWAADCOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-12(17-23(20,21)15-5-3-2-4-6-15)13-7-9-14(10-8-13)22-11-16(18)19/h2-10,12,17H,11H2,1H3,(H,18,19).
What are the key properties of 2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid?
2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid has a molecular weight of 335.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(benzenesulfonamido)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 19018998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).