2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate

C18H20NO5S- — CID 6978471

IUPAC2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C18H21NO5S/c1-18(2,3)13-4-10-16(11-5-13)25(22,23)19-14-6-8-15(9-7-14)24-12-17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)/p-1
InChIKeyIGJMLVNQBGCWEB-UHFFFAOYSA-M
MW362.43 g/mol
LogP1.91
Rot. Bonds6

About 2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate

2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate (PubChem CID 6978471) has the molecular formula C18H20NO5S- and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate
PubChem CID6978471
Molecular FormulaC18H20NO5S-
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C18H21NO5S/c1-18(2,3)13-4-10-16(11-5-13)25(22,23)19-14-6-8-15(9-7-14)24-12-17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)/p-1
InChIKeyIGJMLVNQBGCWEB-UHFFFAOYSA-M
XLogP1.91
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3278728
2-[4-(tert-butylsulfamoyl)phenoxy]acetate
CID 7321312
2-[4-[(4-tert-butylbenzoyl)amino]phenoxy]acetate
CID 6952976
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 22774750
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetate
CID 6957905
2-[4-[(4-chlorophenyl)sulfamoyl]phenoxy]-N-ethylacetamide
CID 4238795
4-tert-butyl-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980197
3-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 7720201
N-ethyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide
CID 2223893

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate?
The IUPAC name of 2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate (CID 6978471) is 2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate?
The canonical SMILES for 2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(OCC(=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate?
The InChIKey is IGJMLVNQBGCWEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21NO5S/c1-18(2,3)13-4-10-16(11-5-13)25(22,23)19-14-6-8-15(9-7-14)24-12-17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)/p-1.
What are the key properties of 2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate?
2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate has a molecular weight of 362.43 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate is sourced from PubChem (CID 6978471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).