2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane

C22H28Br2NO5S- — CID 171083537

IUPAC2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane
SMILESCC.CC(C)c1cc(Cc2c(Br)cc(OCC(=O)NCCS(=O)[O-])cc2Br)ccc1O
InChIInChI=1S/C20H23Br2NO5S.C2H6/c1-12(2)15-7-13(3-4-19(15)24)8-16-17(21)9-14(10-18(16)22)28-11-20(25)23-5-6-29(26)27;1-2/h3-4,7,9-10,12,24H,5-6,8,11H2,1-2H3,(H,23,25)(H,26,27);1-2H3/p-1
InChIKeyJXTABQJZKBRQSH-UHFFFAOYSA-M
MW578.34 g/mol
LogP5.03
Rot. Bonds9

About 2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane

2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane (PubChem CID 171083537) has the molecular formula C22H28Br2NO5S- and a molecular weight of 578.34 g/mol. Its IUPAC name is 2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane.

Molecular Properties

Compound Name2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane
PubChem CID171083537
Molecular FormulaC22H28Br2NO5S-
Molecular Weight578.34 g/mol
Exact Mass576.01
IUPAC Name2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane
SMILESCC.CC(C)c1cc(Cc2c(Br)cc(OCC(=O)NCCS(=O)[O-])cc2Br)ccc1O
InChIInChI=1S/C20H23Br2NO5S.C2H6/c1-12(2)15-7-13(3-4-19(15)24)8-16-17(21)9-14(10-18(16)22)28-11-20(25)23-5-6-29(26)27;1-2/h3-4,7,9-10,12,24H,5-6,8,11H2,1-2H3,(H,23,25)(H,26,27);1-2H3/p-1
InChIKeyJXTABQJZKBRQSH-UHFFFAOYSA-M
XLogP5.03
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.34
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate
CID 166119153
N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
CID 139426697
N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide
CID 139426691
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid
CID 139426706
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide
CID 139426625
5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid
CID 161036666
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 139426677
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-enylacetamide
CID 134249295
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 139426629
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane?
The IUPAC name of 2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane (CID 171083537) is 2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane.
What is the SMILES notation for 2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane?
The canonical SMILES for 2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane is CC.CC(C)c1cc(Cc2c(Br)cc(OCC(=O)NCCS(=O)[O-])cc2Br)ccc1O.
What is the InChIKey of 2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane?
The InChIKey is JXTABQJZKBRQSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23Br2NO5S.C2H6/c1-12(2)15-7-13(3-4-19(15)24)8-16-17(21)9-14(10-18(16)22)28-11-20(25)23-5-6-29(26)27;1-2/h3-4,7,9-10,12,24H,5-6,8,11H2,1-2H3,(H,23,25)(H,26,27);1-2H3/p-1.
What are the key properties of 2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane?
2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane has a molecular weight of 578.34 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane is sourced from PubChem (CID 171083537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).