4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid

C19H28N2O5S — CID 119219491

IUPAC4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCCC(CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1)C(C)C
InChIInChI=1S/C19H28N2O5S/c1-4-15(14(2)3)13-18(22)20-9-11-21(12-10-20)27(25,26)17-7-5-16(6-8-17)19(23)24/h5-8,14-15H,4,9-13H2,1-3H3,(H,23,24)
InChIKeyOXLQGYVSXFUONZ-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.29
Rot. Bonds7

About 4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid

4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 119219491) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid
PubChem CID119219491
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCCC(CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1)C(C)C
InChIInChI=1S/C19H28N2O5S/c1-4-15(14(2)3)13-18(22)20-9-11-21(12-10-20)27(25,26)17-7-5-16(6-8-17)19(23)24/h5-8,14-15H,4,9-13H2,1-3H3,(H,23,24)
InChIKeyOXLQGYVSXFUONZ-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-aminobutan-1-one;hydrochloride
CID 119685697
(3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 27521360
3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid
CID 6469150
3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119680786
3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797428
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 51224909
4-amino-1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120586981
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118
1-[4-(benzenesulfonyl)piperazin-1-yl]-3,3-dicyclopropylpropan-1-one
CID 48571952
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid (CID 119219491) is 4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid is CCC(CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1)C(C)C.
What is the InChIKey of 4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is OXLQGYVSXFUONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-4-15(14(2)3)13-18(22)20-9-11-21(12-10-20)27(25,26)17-7-5-16(6-8-17)19(23)24/h5-8,14-15H,4,9-13H2,1-3H3,(H,23,24).
What are the key properties of 4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid?
4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-ethyl-4-methylpentanoyl)piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 119219491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).