(2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid

C21H24ClN3O5S — CID 143065461

IUPAC(2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid
SMILESCC[C@@](Cc1ccccc1)(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)C(=O)C1)C(=O)O
InChIInChI=1S/C21H24ClN3O5S/c1-2-21(20(27)28,14-16-6-4-3-5-7-16)23-31(29,30)24-12-13-25(19(26)15-24)18-10-8-17(22)9-11-18/h3-11,23H,2,12-15H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyREMBRDKTOAUWCD-NRFANRHFSA-N
MW465.96 g/mol
LogP2.30
Rot. Bonds8

About (2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid

(2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid (PubChem CID 143065461) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is (2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid
PubChem CID143065461
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name(2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid
SMILESCC[C@@](Cc1ccccc1)(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)C(=O)C1)C(=O)O
InChIInChI=1S/C21H24ClN3O5S/c1-2-21(20(27)28,14-16-6-4-3-5-7-16)23-31(29,30)24-12-13-25(19(26)15-24)18-10-8-17(22)9-11-18/h3-11,23H,2,12-15H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyREMBRDKTOAUWCD-NRFANRHFSA-N
XLogP2.30
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 68846027
2-benzyl-2-(ethylamino)-3-phenylpropanoic acid
CID 43753784
2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid
CID 117469217
(2R)-N-benzyl-1-(4-chlorophenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705886
2-benzyl-2-(cyclopropylmethylamino)butanoic acid
CID 79008033
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 92673763
4-[2-(3-chlorophenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708429
1-(4-chlorophenyl)sulfonyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 24626125
(3R)-N-benzyl-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 754074
4-[2-(4-chlorophenoxy)acetyl]-1-phenylpiperazin-2-one
CID 70710000
4-[(4-fluorophenyl)methylsulfonyl]-1-phenylpiperazin-2-one
CID 110708459
4-benzyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 24715820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid (CID 143065461) is (2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid is CC[C@@](Cc1ccccc1)(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)C(=O)C1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid?
The InChIKey is REMBRDKTOAUWCD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-2-21(20(27)28,14-16-6-4-3-5-7-16)23-31(29,30)24-12-13-25(19(26)15-24)18-10-8-17(22)9-11-18/h3-11,23H,2,12-15H2,1H3,(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid?
(2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid has a molecular weight of 465.96 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-[[4-(4-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 143065461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).