4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid

C21H19NO6S — CID 68688333

IUPAC4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccccc2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19NO6S/c23-21(24)16-10-12-17(13-11-16)27-14-15-28-20-9-5-4-8-19(20)22-29(25,26)18-6-2-1-3-7-18/h1-13,22H,14-15H2,(H,23,24)
InChIKeyLFIXKTDPDNUFRN-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.64
Rot. Bonds9

About 4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid

4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid (PubChem CID 68688333) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid
PubChem CID68688333
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccccc2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19NO6S/c23-21(24)16-10-12-17(13-11-16)27-14-15-28-20-9-5-4-8-19(20)22-29(25,26)18-6-2-1-3-7-18/h1-13,22H,14-15H2,(H,23,24)
InChIKeyLFIXKTDPDNUFRN-UHFFFAOYSA-N
XLogP3.64
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68690715
4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692437
4-[2-[2-(thiophen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
CID 68692111
4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 158940968
4-[2-[2-[(4-methoxybenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68690130
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
4-ethoxy-N-(2-ethoxyphenyl)benzenesulfonamide
CID 7559506
4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid
CID 68690016
4-[2-[2-[(2-fluorobenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68692642
N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 30867560
2-[(4-carboxyphenyl)sulfonylamino]benzoic acid
CID 763907

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid (CID 68688333) is 4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid is O=C(O)c1ccc(OCCOc2ccccc2NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid?
The InChIKey is LFIXKTDPDNUFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c23-21(24)16-10-12-17(13-11-16)27-14-15-28-20-9-5-4-8-19(20)22-29(25,26)18-6-2-1-3-7-18/h1-13,22H,14-15H2,(H,23,24).
What are the key properties of 4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid?
4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid has a molecular weight of 413.45 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 68688333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).