N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide

C22H27N3O4S — CID 41154962

IUPACN-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@H](CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-18(26)23-21(20-10-6-3-7-11-20)16-22(27)24-12-14-25(15-13-24)30(28,29)17-19-8-4-2-5-9-19/h2-11,21H,12-17H2,1H3,(H,23,26)/t21-/m1/s1
InChIKeyGRAINVVLCVXAQV-OAQYLSRUSA-N
MW429.54 g/mol
LogP1.93
Rot. Bonds7

About N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide

N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide (PubChem CID 41154962) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
PubChem CID41154962
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@H](CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-18(26)23-21(20-10-6-3-7-11-20)16-22(27)24-12-14-25(15-13-24)30(28,29)17-19-8-4-2-5-9-19/h2-11,21H,12-17H2,1H3,(H,23,26)/t21-/m1/s1
InChIKeyGRAINVVLCVXAQV-OAQYLSRUSA-N
XLogP1.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 78773774
N-[(1R)-3-oxo-1-phenyl-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propyl]acetamide
CID 8924431
1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone
CID 42887549
N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 42904870
N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 9105903
4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
CID 120587104
N-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 86933017
N-[1-(4-chlorophenyl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]acetamide
CID 55380005
1-(3-acetamido-3-phenylpropanoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251493
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119561695
N-[3-(4-benzhydrylpiperazin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 85475091
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide?
The IUPAC name of N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide (CID 41154962) is N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide.
What is the SMILES notation for N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide?
The canonical SMILES for N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide is CC(=O)N[C@H](CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide?
The InChIKey is GRAINVVLCVXAQV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-18(26)23-21(20-10-6-3-7-11-20)16-22(27)24-12-14-25(15-13-24)30(28,29)17-19-8-4-2-5-9-19/h2-11,21H,12-17H2,1H3,(H,23,26)/t21-/m1/s1.
What are the key properties of N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide?
N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide has a molecular weight of 429.54 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide is sourced from PubChem (CID 41154962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).