2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid

C21H28N2O6S — CID 153396368

IUPAC2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid
SMILESCC(C)(CCOC(C)(C)C(=O)O)Oc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C21H28N2O6S/c1-20(2,13-14-28-21(3,4)19(24)25)29-17-9-7-16(8-10-17)23-30(26,27)18-11-5-15(22)6-12-18/h5-12,23H,13-14,22H2,1-4H3,(H,24,25)
InChIKeyWCMMAHYSEQXSED-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.50
Rot. Bonds10

About 2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid

2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid (PubChem CID 153396368) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid
PubChem CID153396368
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid
SMILESCC(C)(CCOC(C)(C)C(=O)O)Oc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C21H28N2O6S/c1-20(2,13-14-28-21(3,4)19(24)25)29-17-9-7-16(8-10-17)23-30(26,27)18-11-5-15(22)6-12-18/h5-12,23H,13-14,22H2,1-4H3,(H,24,25)
InChIKeyWCMMAHYSEQXSED-UHFFFAOYSA-N
XLogP3.50
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide
CID 158211514
1-(4-aminophenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]urea
CID 166423475
4-amino-N-[4-(4-aminophenyl)sulfonylphenyl]benzenesulfonamide
CID 13052807
2-(4-chlorophenoxy)-2-methyl-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 100518219
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
4-acetyl-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 2108389
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate
CID 6978471
2-(4-chlorophenoxy)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-methylpropanamide
CID 100518354
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151
N-[4-(hydroxymethyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3675528
butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 22774750

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid (CID 153396368) is 2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid is CC(C)(CCOC(C)(C)C(=O)O)Oc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid?
The InChIKey is WCMMAHYSEQXSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-20(2,13-14-28-21(3,4)19(24)25)29-17-9-7-16(8-10-17)23-30(26,27)18-11-5-15(22)6-12-18/h5-12,23H,13-14,22H2,1-4H3,(H,24,25).
What are the key properties of 2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid?
2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid has a molecular weight of 436.53 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-aminophenyl)sulfonylamino]phenoxy]-3-methylbutoxy]-2-methylpropanoic acid is sourced from PubChem (CID 153396368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).