2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide

C21H25Cl2NO5S — CID 139426625

IUPAC2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NCCS(C)(=O)=O)cc2Cl)ccc1O
InChIInChI=1S/C21H25Cl2NO5S/c1-13(2)16-8-14(4-5-20(16)25)9-17-18(22)10-15(11-19(17)23)29-12-21(26)24-6-7-30(3,27)28/h4-5,8,10-11,13,25H,6-7,9,12H2,1-3H3,(H,24,26)
InChIKeyNAVKOZUHPPGDFO-UHFFFAOYSA-N
MW474.41 g/mol
LogP3.95
Rot. Bonds9

About 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide

2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide (PubChem CID 139426625) has the molecular formula C21H25Cl2NO5S and a molecular weight of 474.41 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide
PubChem CID139426625
Molecular FormulaC21H25Cl2NO5S
Molecular Weight474.41 g/mol
Exact Mass473.08
IUPAC Name2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NCCS(C)(=O)=O)cc2Cl)ccc1O
InChIInChI=1S/C21H25Cl2NO5S/c1-13(2)16-8-14(4-5-20(16)25)9-17-18(22)10-15(11-19(17)23)29-12-21(26)24-6-7-30(3,27)28/h4-5,8,10-11,13,25H,6-7,9,12H2,1-3H3,(H,24,26)
InChIKeyNAVKOZUHPPGDFO-UHFFFAOYSA-N
XLogP3.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-fluoroethyl)acetamide
CID 139426657
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-prop-2-ynylacetamide
CID 139426677
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
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-enylacetamide
CID 134249295

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide?
The IUPAC name of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide (CID 139426625) is 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide?
The canonical SMILES for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide is CC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NCCS(C)(=O)=O)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide?
The InChIKey is NAVKOZUHPPGDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO5S/c1-13(2)16-8-14(4-5-20(16)25)9-17-18(22)10-15(11-19(17)23)29-12-21(26)24-6-7-30(3,27)28/h4-5,8,10-11,13,25H,6-7,9,12H2,1-3H3,(H,24,26).
What are the key properties of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide?
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide has a molecular weight of 474.41 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide is sourced from PubChem (CID 139426625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).