3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid

C19H28N2O5S — CID 6469150

IUPAC3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid
SMILESCC(CC(=O)O)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O5S/c1-14(2)16-4-6-17(7-5-16)27(25,26)21-10-8-20(9-11-21)18(22)12-15(3)13-19(23)24/h4-7,14-15H,8-13H2,1-3H3,(H,23,24)
InChIKeyHUCKOTIEHDXJFX-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.14
Rot. Bonds7

About 3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid

3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid (PubChem CID 6469150) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid
PubChem CID6469150
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid
SMILESCC(CC(=O)O)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O5S/c1-14(2)16-4-6-17(7-5-16)27(25,26)21-10-8-20(9-11-21)18(22)12-15(3)13-19(23)24/h4-7,14-15H,8-13H2,1-3H3,(H,23,24)
InChIKeyHUCKOTIEHDXJFX-UHFFFAOYSA-N
XLogP2.14
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
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1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
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2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902944
2-(cyclopropylmethylamino)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119680778
(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 40636083
2-(4-methoxyphenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
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2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134269
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9426519
[(1R,2S)-2-methylcyclopropyl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344045
2-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid (CID 6469150) is 3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid is CC(CC(=O)O)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid?
The InChIKey is HUCKOTIEHDXJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-14(2)16-4-6-17(7-5-16)27(25,26)21-10-8-20(9-11-21)18(22)12-15(3)13-19(23)24/h4-7,14-15H,8-13H2,1-3H3,(H,23,24).
What are the key properties of 3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid?
3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid is sourced from PubChem (CID 6469150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).