2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid

C20H32N2O4S — CID 146133647

IUPAC2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)(C)CC(C)(C)C)CC2)cc1C(=O)O
InChIInChI=1S/C20H32N2O4S/c1-15-7-8-16(13-17(15)18(23)24)27(25,26)22-11-9-21(10-12-22)20(5,6)14-19(2,3)4/h7-8,13H,9-12,14H2,1-6H3,(H,23,24)
InChIKeyJKHHCXDTFVEKJH-UHFFFAOYSA-N
MW396.55 g/mol
LogP3.21
Rot. Bonds5

About 2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid

2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 146133647) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is 2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid
PubChem CID146133647
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Name2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)(C)CC(C)(C)C)CC2)cc1C(=O)O
InChIInChI=1S/C20H32N2O4S/c1-15-7-8-16(13-17(15)18(23)24)27(25,26)22-11-9-21(10-12-22)20(5,6)14-19(2,3)4/h7-8,13H,9-12,14H2,1-6H3,(H,23,24)
InChIKeyJKHHCXDTFVEKJH-UHFFFAOYSA-N
XLogP3.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
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5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
1-tert-butyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074853
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 64571266
5-(4-acetylpiperazin-1-yl)sulfonyl-2-methylbenzamide
CID 46406583
2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 1216990
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 131963351
2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012947

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid (CID 146133647) is 2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid is Cc1ccc(S(=O)(=O)N2CCN(C(C)(C)CC(C)(C)C)CC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is JKHHCXDTFVEKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-15-7-8-16(13-17(15)18(23)24)27(25,26)22-11-9-21(10-12-22)20(5,6)14-19(2,3)4/h7-8,13H,9-12,14H2,1-6H3,(H,23,24).
What are the key properties of 2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid?
2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 396.55 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 146133647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).