4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid

C21H18ClNO6S — CID 68690715

IUPAC4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClNO6S/c22-16-7-11-18(12-8-16)30(26,27)23-19-3-1-2-4-20(19)29-14-13-28-17-9-5-15(6-10-17)21(24)25/h1-12,23H,13-14H2,(H,24,25)
InChIKeyCJUMSYCIJISTDI-UHFFFAOYSA-N
MW447.90 g/mol
LogP4.30
Rot. Bonds9

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

4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid (PubChem CID 68690715) has the molecular formula C21H18ClNO6S and a molecular weight of 447.90 g/mol. Its IUPAC name is 4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
PubChem CID68690715
Molecular FormulaC21H18ClNO6S
Molecular Weight447.90 g/mol
Exact Mass447.05
IUPAC Name4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClNO6S/c22-16-7-11-18(12-8-16)30(26,27)23-19-3-1-2-4-20(19)29-14-13-28-17-9-5-15(6-10-17)21(24)25/h1-12,23H,13-14H2,(H,24,25)
InChIKeyCJUMSYCIJISTDI-UHFFFAOYSA-N
XLogP4.30
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.30
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-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid
CID 68688333
4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692437
4-[2-[2-(thiophen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
CID 68692111
N-[2-(4-chlorophenoxy)ethyl]-4-[(2-methoxyphenyl)sulfamoyl]-N-methylbenzamide
CID 26622481
2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid
CID 68687829
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-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
4-ethoxy-N-(2-ethoxyphenyl)benzenesulfonamide
CID 7559506
4-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoic acid
CID 8501109
4-[2-[2-[(2-fluorobenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68692642
N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 30867560
4-[2-[2-[(4-methoxybenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68690130

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid (CID 68690715) is 4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid is O=C(O)c1ccc(OCCOc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The InChIKey is CJUMSYCIJISTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO6S/c22-16-7-11-18(12-8-16)30(26,27)23-19-3-1-2-4-20(19)29-14-13-28-17-9-5-15(6-10-17)21(24)25/h1-12,23H,13-14H2,(H,24,25).
What are the key properties of 4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid has a molecular weight of 447.90 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 68690715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).