4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid

C25H21NO8S3 — CID 68690195

IUPAC4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccc(NS(=O)(=O)c3sccc3S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H21NO8S3/c27-24(28)18-6-10-20(11-7-18)33-15-16-34-21-12-8-19(9-13-21)26-37(31,32)25-23(14-17-35-25)36(29,30)22-4-2-1-3-5-22/h1-14,17,26H,15-16H2,(H,27,28)
InChIKeyLGZWCVFHKRDOOG-UHFFFAOYSA-N
MW559.64 g/mol
LogP4.54
Rot. Bonds11

About 4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid

4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid (PubChem CID 68690195) has the molecular formula C25H21NO8S3 and a molecular weight of 559.64 g/mol. Its IUPAC name is 4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid
PubChem CID68690195
Molecular FormulaC25H21NO8S3
Molecular Weight559.64 g/mol
Exact Mass559.04
IUPAC Name4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccc(NS(=O)(=O)c3sccc3S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H21NO8S3/c27-24(28)18-6-10-20(11-7-18)33-15-16-34-21-12-8-19(9-13-21)26-37(31,32)25-23(14-17-35-25)36(29,30)22-4-2-1-3-5-22/h1-14,17,26H,15-16H2,(H,27,28)
InChIKeyLGZWCVFHKRDOOG-UHFFFAOYSA-N
XLogP4.54
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(thiophen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
CID 68690746
3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688304
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
N-[4-(2-methoxyethoxy)phenyl]benzenesulfonamide
CID 39874629
4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid
CID 68688333
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide
CID 22640453
4-[2-[2-(thiophen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
CID 68692111
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfamoyl]benzoic acid
CID 22087435
3-(benzenesulfonyl)thiophene-2-carboxylic acid
CID 658001
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692437

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid (CID 68690195) is 4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid is O=C(O)c1ccc(OCCOc2ccc(NS(=O)(=O)c3sccc3S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid?
The InChIKey is LGZWCVFHKRDOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO8S3/c27-24(28)18-6-10-20(11-7-18)33-15-16-34-21-12-8-19(9-13-21)26-37(31,32)25-23(14-17-35-25)36(29,30)22-4-2-1-3-5-22/h1-14,17,26H,15-16H2,(H,27,28).
What are the key properties of 4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid?
4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid has a molecular weight of 559.64 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 68690195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).