N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

C22H29NO5S — CID 71782060

IUPACN-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(CC(C)(O)CNC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C22H29NO5S/c1-16(2)29(26,27)20-11-7-17(8-12-20)13-21(24)23-15-22(3,25)14-18-5-9-19(28-4)10-6-18/h5-12,16,25H,13-15H2,1-4H3,(H,23,24)
InChIKeyUELUMYQFQORHEM-UHFFFAOYSA-N
MW419.54 g/mol
LogP2.53
Rot. Bonds9

About N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (PubChem CID 71782060) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
PubChem CID71782060
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC NameN-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(CC(C)(O)CNC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C22H29NO5S/c1-16(2)29(26,27)20-11-7-17(8-12-20)13-21(24)23-15-22(3,25)14-18-5-9-19(28-4)10-6-18/h5-12,16,25H,13-15H2,1-4H3,(H,23,24)
InChIKeyUELUMYQFQORHEM-UHFFFAOYSA-N
XLogP2.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2496330
2-(4-methoxyphenyl)-N-(4-sulfamoylbenzyl)acetamide
CID 4578038
(2S)-2-[(1-ethylsulfonylcyclopentanecarbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44382111
3-(4-Methoxybenzenesulfonyl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 4290528
3-(4-methoxyphenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide
CID 4290530
3-{4-[(isopropylamino)sulfonyl]phenyl}-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 1006951
2-(4-Methoxyphenyl)-N-[2-(4-methylbenzenesulfonyl)-2-(thiophen-2-YL)ethyl]acetamide
CID 16032069
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyl-1,1-dioxothiolane-2-carbonyl)amino]propanoic acid
CID 44283784
(2S)-2-[(1,1-dioxothiolane-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44283985
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[1-(4-methylphenyl)sulfonylcyclohexanecarbonyl]amino]propanoic acid
CID 44382099
(2S)-2-[[4-(benzenesulfonyl)-1,1-dioxothiane-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44382554
(2S)-2-[[4-(benzenesulfonyl)-1-oxothiane-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44382556

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The IUPAC name of N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (CID 71782060) is N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The canonical SMILES for N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is COc1ccc(CC(C)(O)CNC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)cc1.
What is the InChIKey of N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The InChIKey is UELUMYQFQORHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-16(2)29(26,27)20-11-7-17(8-12-20)13-21(24)23-15-22(3,25)14-18-5-9-19(28-4)10-6-18/h5-12,16,25H,13-15H2,1-4H3,(H,23,24).
What are the key properties of N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide has a molecular weight of 419.54 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 71782060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).