4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid

C16H22N2O6S — CID 90713030

IUPAC4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(OC(C)C)cc2)C(C(=O)O)C1
InChIInChI=1S/C16H22N2O6S/c1-11(2)24-13-4-6-14(7-5-13)25(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)
InChIKeyHVQPFJZAQOGJIX-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.78
Rot. Bonds5

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

4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid (PubChem CID 90713030) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
PubChem CID90713030
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(OC(C)C)cc2)C(C(=O)O)C1
InChIInChI=1S/C16H22N2O6S/c1-11(2)24-13-4-6-14(7-5-13)25(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)
InChIKeyHVQPFJZAQOGJIX-UHFFFAOYSA-N
XLogP0.78
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90816332
4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91019493
(2R)-4-acetyl-1-(4-cyclopropylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 91157116
4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid
CID 91537330
1-[(4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-2-yl]ethanone
CID 90444401
(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105016
4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid
CID 91321253
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 140991391
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
(3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol
CID 90444387
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 22592870
(2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 57162432

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid (CID 90713030) is 4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid is CC(=O)N1CCN(S(=O)(=O)c2ccc(OC(C)C)cc2)C(C(=O)O)C1.
What is the InChIKey of 4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid?
The InChIKey is HVQPFJZAQOGJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-11(2)24-13-4-6-14(7-5-13)25(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).
What are the key properties of 4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid?
4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid has a molecular weight of 370.43 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 90713030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).