4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide

C20H31N3O5S — CID 97332694

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
SMILESCC[C@@H](C)[C@@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-3-16(2)18(15-24)21-19(25)9-10-20(26)22-11-13-23(14-12-22)29(27,28)17-7-5-4-6-8-17/h4-8,16,18,24H,3,9-15H2,1-2H3,(H,21,25)/t16-,18-/m1/s1
InChIKeyMWOCYLXURLKJAD-SJLPKXTDSA-N
MW425.55 g/mol
LogP0.82
Rot. Bonds9

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide (PubChem CID 97332694) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
PubChem CID97332694
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
SMILESCC[C@@H](C)[C@@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-3-16(2)18(15-24)21-19(25)9-10-20(26)22-11-13-23(14-12-22)29(27,28)17-7-5-4-6-8-17/h4-8,16,18,24H,3,9-15H2,1-2H3,(H,21,25)/t16-,18-/m1/s1
InChIKeyMWOCYLXURLKJAD-SJLPKXTDSA-N
XLogP0.82
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
CID 97332697
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide
CID 55948679
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 41170115
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide
CID 55508158
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-oxobutanamide
CID 46476766
N-[1-[4-(benzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55339430
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
CID 29139997
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1R)-2-methyl-1-phenylpropyl]amino]ethanone
CID 9132302
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone
CID 9132300
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide (CID 97332694) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide is CC[C@@H](C)[C@@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide?
The InChIKey is MWOCYLXURLKJAD-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-3-16(2)18(15-24)21-19(25)9-10-20(26)22-11-13-23(14-12-22)29(27,28)17-7-5-4-6-8-17/h4-8,16,18,24H,3,9-15H2,1-2H3,(H,21,25)/t16-,18-/m1/s1.
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide?
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide has a molecular weight of 425.55 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide is sourced from PubChem (CID 97332694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).