N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide

C17H25N3O5S — CID 29139997

IUPACN-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
SMILESCS(=O)(=O)N1CCN(C(=O)CCC(=O)N[C@H](CO)c2ccccc2)CC1
InChIInChI=1S/C17H25N3O5S/c1-26(24,25)20-11-9-19(10-12-20)17(23)8-7-16(22)18-15(13-21)14-5-3-2-4-6-14/h2-6,15,21H,7-13H2,1H3,(H,18,22)/t15-/m1/s1
InChIKeyIUKRYYWMXIAMQG-OAHLLOKOSA-N
MW383.47 g/mol
LogP-0.28
Rot. Bonds7

About N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide

N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide (PubChem CID 29139997) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
PubChem CID29139997
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC NameN-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
SMILESCS(=O)(=O)N1CCN(C(=O)CCC(=O)N[C@H](CO)c2ccccc2)CC1
InChIInChI=1S/C17H25N3O5S/c1-26(24,25)20-11-9-19(10-12-20)17(23)8-7-16(22)18-15(13-21)14-5-3-2-4-6-14/h2-6,15,21H,7-13H2,1H3,(H,18,22)/t15-/m1/s1
InChIKeyIUKRYYWMXIAMQG-OAHLLOKOSA-N
XLogP-0.28
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-2-hydroxy-1-phenylethyl]-3-methylsulfonylpropanamide
CID 103946356
1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 29136351
N-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
CID 166331796
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
CID 97332694
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
CID 97332697
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
N-[(1R)-2-hydroxy-1-phenylethyl]-3-pyrrolidin-1-ylpropanamide
CID 103944653
N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
CID 42534412
4-hydroxy-N-(2-hydroxy-1-phenylethyl)pentanamide
CID 79203204
4-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]butanamide
CID 107863809
N-ethyl-N'-[(1S)-2-hydroxy-1-phenylethyl]pentanediamide
CID 110002001

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide (CID 29139997) is N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide is CS(=O)(=O)N1CCN(C(=O)CCC(=O)N[C@H](CO)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
The InChIKey is IUKRYYWMXIAMQG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-26(24,25)20-11-9-19(10-12-20)17(23)8-7-16(22)18-15(13-21)14-5-3-2-4-6-14/h2-6,15,21H,7-13H2,1H3,(H,18,22)/t15-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide has a molecular weight of 383.47 g/mol, XLogP of -0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 29139997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).