(3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid

C16H21ClN2O5S — CID 27521360

IUPAC(3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O5S/c1-12(11-16(21)22)10-15(20)18-6-8-19(9-7-18)25(23,24)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyAZMKZJIURUWCPY-LBPRGKRZSA-N
MW388.87 g/mol
LogP1.67
Rot. Bonds6

About (3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid

(3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 27521360) has the molecular formula C16H21ClN2O5S and a molecular weight of 388.87 g/mol. Its IUPAC name is (3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid
PubChem CID27521360
Molecular FormulaC16H21ClN2O5S
Molecular Weight388.87 g/mol
Exact Mass388.09
IUPAC Name(3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O5S/c1-12(11-16(21)22)10-15(20)18-6-8-19(9-7-18)25(23,24)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyAZMKZJIURUWCPY-LBPRGKRZSA-N
XLogP1.67
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid
CID 6469150
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 7335538
(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 40636083
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
CID 16958294
3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119680786
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112799963
4-(4-chlorophenyl)sulfonyl-N-(1-phenylethyl)piperazine-1-carboxamide
CID 46673692
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
3-amino-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678846
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 4850064

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid (CID 27521360) is (3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is AZMKZJIURUWCPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21ClN2O5S/c1-12(11-16(21)22)10-15(20)18-6-8-19(9-7-18)25(23,24)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 388.87 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 27521360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).