3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid

C18H28N2O4S — CID 4833565

IUPAC3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1
InChIInChI=1S/C18H28N2O4S/c1-4-14(2)16-5-7-17(8-6-16)25(23,24)20-11-9-19(10-12-20)15(3)13-18(21)22/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22)
InChIKeyLGMCGWLSDVQJAE-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.37
Rot. Bonds7

About 3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid

3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid (PubChem CID 4833565) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid
PubChem CID4833565
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1
InChIInChI=1S/C18H28N2O4S/c1-4-14(2)16-5-7-17(8-6-16)25(23,24)20-11-9-19(10-12-20)15(3)13-18(21)22/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22)
InChIKeyLGMCGWLSDVQJAE-UHFFFAOYSA-N
XLogP2.37
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Methylbenzenesulfonyl)piperidine-3-carboxylic acid
CID 2769960
1-[(4-Ethylphenyl)sulfonyl]piperidine-4-carboxylic acid
CID 723331
1-((4-Methylphenyl)sulfonyl)-4-piperidinecarboxylic acid
CID 737840
3,3'-(Tosylazanediyl)dipropanoic acid
CID 79524
Biphenylsulfonamide carboxylate, 15
CID 24901483
3-[4-(Naphthalene-2-sulfonyl)-piperazin-1-yl]-propionic acid
CID 2986639
3-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]butanoic acid
CID 3708238
(2R,3S)-1-(Biphenyl-4-sulfonyl)-piperazine-2,3-dicarboxylic acid
CID 11223017
1-[4-(Propan-2-yl)benzenesulfonyl]piperidine-4-carboxylic acid
CID 2492397
1-((4-Isopropylphenyl)sulfonyl)piperidine-3-carboxylic acid
CID 22424971
3-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 2990148
1-[(4-Tert-butylphenyl)sulfonyl]piperidine-3-carboxylic acid
CID 16483655

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid?
The IUPAC name of 3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid (CID 4833565) is 3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid.
What is the SMILES notation for 3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid?
The canonical SMILES for 3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid is CCC(C)c1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid?
The InChIKey is LGMCGWLSDVQJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-4-14(2)16-5-7-17(8-6-16)25(23,24)20-11-9-19(10-12-20)15(3)13-18(21)22/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22).
What are the key properties of 3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid?
3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid has a molecular weight of 368.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid is sourced from PubChem (CID 4833565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).