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

C25H27NO7S — CID 68692100

IUPAC4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(OCCOc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C25H27NO7S/c1-2-3-16-31-23-12-14-24(15-13-23)34(29,30)26-20-6-10-22(11-7-20)33-18-17-32-21-8-4-19(5-9-21)25(27)28/h4-15,26H,2-3,16-18H2,1H3,(H,27,28)
InChIKeyZQMCYOGXSJSVMF-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.82
Rot. Bonds13

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

4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid (PubChem CID 68692100) has the molecular formula C25H27NO7S and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
PubChem CID68692100
Molecular FormulaC25H27NO7S
Molecular Weight485.56 g/mol
Exact Mass485.15
IUPAC Name4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(OCCOc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C25H27NO7S/c1-2-3-16-31-23-12-14-24(15-13-23)34(29,30)26-20-6-10-22(11-7-20)33-18-17-32-21-8-4-19(5-9-21)25(27)28/h4-15,26H,2-3,16-18H2,1H3,(H,27,28)
InChIKeyZQMCYOGXSJSVMF-UHFFFAOYSA-N
XLogP4.82
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid
CID 6217472
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517
N-[4-(2-methoxyethoxy)phenyl]benzenesulfonamide
CID 39874629
butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 22774750
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4934033
4-[2-[4-(thiophen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
CID 68690746
N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide
CID 71344674
4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid
CID 16645073
4-(2-ethoxyethoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17112535
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid (CID 68692100) is 4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid is CCCCOc1ccc(S(=O)(=O)Nc2ccc(OCCOc3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The InChIKey is ZQMCYOGXSJSVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7S/c1-2-3-16-31-23-12-14-24(15-13-23)34(29,30)26-20-6-10-22(11-7-20)33-18-17-32-21-8-4-19(5-9-21)25(27)28/h4-15,26H,2-3,16-18H2,1H3,(H,27,28).
What are the key properties of 4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid has a molecular weight of 485.56 g/mol, XLogP of 4.82, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 68692100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).