N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide

C21H27NO5S — CID 100700105

IUPACN-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide
SMILESCOc1ccc(C[C@@](C)(O)CNC(=O)CCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H27NO5S/c1-21(24,14-17-4-9-18(27-2)10-5-17)15-22-20(23)13-8-16-6-11-19(12-7-16)28(3,25)26/h4-7,9-12,24H,8,13-15H2,1-3H3,(H,22,23)/t21-/m1/s1
InChIKeyLJVFCQPIIPVKIX-OAQYLSRUSA-N
MW405.52 g/mol
LogP2.14
Rot. Bonds9

About N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide

N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide (PubChem CID 100700105) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide
PubChem CID100700105
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC NameN-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide
SMILESCOc1ccc(C[C@@](C)(O)CNC(=O)CCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H27NO5S/c1-21(24,14-17-4-9-18(27-2)10-5-17)15-22-20(23)13-8-16-6-11-19(12-7-16)28(3,25)26/h4-7,9-12,24H,8,13-15H2,1-3H3,(H,22,23)/t21-/m1/s1
InChIKeyLJVFCQPIIPVKIX-OAQYLSRUSA-N
XLogP2.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 110784513
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(4-methoxyphenyl)propanamide
CID 103839704
N-(2-ethyl-2-hydroxybutyl)-3-(4-methoxyphenyl)propanamide
CID 65112662
2-(4-ethoxyphenoxy)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 90498249
2-(4-fluorophenyl)-N-[(2S)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 95982952
2-(4-fluorophenyl)-N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 95982951
2-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 71782018
2-(4-ethoxyphenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 71782036
2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 90498248
3-(4-methoxyphenyl)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
CID 100592426
N-(2,3-dimethoxy-2-methylpropyl)-3-(4-methoxyphenyl)propanamide
CID 122243919
N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide
CID 100701375

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide (CID 100700105) is N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide is COc1ccc(C[C@@](C)(O)CNC(=O)CCc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide?
The InChIKey is LJVFCQPIIPVKIX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-21(24,14-17-4-9-18(27-2)10-5-17)15-22-20(23)13-8-16-6-11-19(12-7-16)28(3,25)26/h4-7,9-12,24H,8,13-15H2,1-3H3,(H,22,23)/t21-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide?
N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide has a molecular weight of 405.52 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 100700105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).