2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid

C20H23Cl2NO6S — CID 139426706

IUPAC2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NCCS(=O)(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C20H23Cl2NO6S/c1-12(2)15-7-13(3-4-19(15)24)8-16-17(21)9-14(10-18(16)22)29-11-20(25)23-5-6-30(26,27)28/h3-4,7,9-10,12,24H,5-6,8,11H2,1-2H3,(H,23,25)(H,26,27,28)
InChIKeyZPGHKBZCKGNDHS-UHFFFAOYSA-N
MW476.38 g/mol
LogP3.80
Rot. Bonds9

About 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid

2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid (PubChem CID 139426706) has the molecular formula C20H23Cl2NO6S and a molecular weight of 476.38 g/mol. Its IUPAC name is 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid
PubChem CID139426706
Molecular FormulaC20H23Cl2NO6S
Molecular Weight476.38 g/mol
Exact Mass475.06
IUPAC Name2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NCCS(=O)(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C20H23Cl2NO6S/c1-12(2)15-7-13(3-4-19(15)24)8-16-17(21)9-14(10-18(16)22)29-11-20(25)23-5-6-30(26,27)28/h3-4,7,9-10,12,24H,5-6,8,11H2,1-2H3,(H,23,25)(H,26,27,28)
InChIKeyZPGHKBZCKGNDHS-UHFFFAOYSA-N
XLogP3.80
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide
CID 139426625
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 139426677
2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate
CID 166119153
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
N-cyclobutyl-2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
CID 166119164
2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
CID 166119137
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
2-[[2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate;ethane
CID 171083537
1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one
CID 160700166
5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid
CID 161036666

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid (CID 139426706) is 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid is CC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NCCS(=O)(=O)O)cc2Cl)ccc1O.
What is the InChIKey of 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid?
The InChIKey is ZPGHKBZCKGNDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO6S/c1-12(2)15-7-13(3-4-19(15)24)8-16-17(21)9-14(10-18(16)22)29-11-20(25)23-5-6-30(26,27)28/h3-4,7,9-10,12,24H,5-6,8,11H2,1-2H3,(H,23,25)(H,26,27,28).
What are the key properties of 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid?
2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid has a molecular weight of 476.38 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 139426706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).