(2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid

C15H22N2O4S — CID 136588996

IUPAC(2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C15H22N2O4S/c1-3-11(2)12-4-6-13(7-5-12)22(20,21)17-9-8-16-14(10-17)15(18)19/h4-7,11,14,16H,3,8-10H2,1-2H3,(H,18,19)/t11?,14-/m0/s1
InChIKeyYUBBUIQHNKZRQN-IAXJKZSUSA-N
MW326.42 g/mol
LogP1.25
Rot. Bonds5

About (2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid

(2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid (PubChem CID 136588996) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
PubChem CID136588996
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C15H22N2O4S/c1-3-11(2)12-4-6-13(7-5-12)22(20,21)17-9-8-16-14(10-17)15(18)19/h4-7,11,14,16H,3,8-10H2,1-2H3,(H,18,19)/t11?,14-/m0/s1
InChIKeyYUBBUIQHNKZRQN-IAXJKZSUSA-N
XLogP1.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119268600
1-(4-butan-2-ylphenyl)sulfonylpyrrolidin-3-ol
CID 62917135
1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237853
bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone
CID 174594643
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119684565
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 51224909
1-(4-butan-2-ylphenyl)sulfonyl-N,N-diethylpiperidine-4-carboxamide
CID 86870457
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963645
N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990196
4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperazine-2-carboxylic acid
CID 56876762

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid (CID 136588996) is (2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid is CCC(C)c1ccc(S(=O)(=O)N2CCN[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid?
The InChIKey is YUBBUIQHNKZRQN-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-11(2)12-4-6-13(7-5-12)22(20,21)17-9-8-16-14(10-17)15(18)19/h4-7,11,14,16H,3,8-10H2,1-2H3,(H,18,19)/t11?,14-/m0/s1.
What are the key properties of (2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid?
(2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid has a molecular weight of 326.42 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 136588996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).