(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid

C16H22N2O5S — CID 90816332

IUPAC(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)[C@H](C(=O)O)C1
InChIInChI=1S/C16H22N2O5S/c1-11(2)13-4-6-14(7-5-13)24(22,23)18-9-8-17(12(3)19)10-15(18)16(20)21/h4-7,11,15H,8-10H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyIHEZCEOVWAPFJS-HNNXBMFYSA-N
MW354.43 g/mol
LogP1.12
Rot. Bonds4

About (2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid

(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid (PubChem CID 90816332) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
PubChem CID90816332
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)[C@H](C(=O)O)C1
InChIInChI=1S/C16H22N2O5S/c1-11(2)13-4-6-14(7-5-13)24(22,23)18-9-8-17(12(3)19)10-15(18)16(20)21/h4-7,11,15H,8-10H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyIHEZCEOVWAPFJS-HNNXBMFYSA-N
XLogP1.12
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90713030
(2R)-4-acetyl-1-(4-cyclopropylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 91157116
4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid
CID 91537330
4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91019493
4-acetyl-N-[(4-aminophenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 25055274
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperazine-2-carboxamide
CID 67409094
(2R)-4-acetyl-N-[2-[4-(dihydroxymethyl)phenyl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 143561481
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
CID 67411867
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid (CID 90816332) is (2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid is CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid?
The InChIKey is IHEZCEOVWAPFJS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-11(2)13-4-6-14(7-5-13)24(22,23)18-9-8-17(12(3)19)10-15(18)16(20)21/h4-7,11,15H,8-10H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid?
(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 90816332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).