1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C17H24N2O7S — CID 10597116

IUPAC1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2C(=O)O)cc1
InChIInChI=1S/C17H24N2O7S/c1-17(2,3)26-16(22)18-9-10-19(14(11-18)15(20)21)27(23,24)13-7-5-12(25-4)6-8-13/h5-8,14H,9-11H2,1-4H3,(H,20,21)
InChIKeyGONQHKBMNHIPFT-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.39
Rot. Bonds4

About 1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 10597116) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID10597116
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2C(=O)O)cc1
InChIInChI=1S/C17H24N2O7S/c1-17(2,3)26-16(22)18-9-10-19(14(11-18)15(20)21)27(23,24)13-7-5-12(25-4)6-8-13/h5-8,14H,9-11H2,1-4H3,(H,20,21)
InChIKeyGONQHKBMNHIPFT-UHFFFAOYSA-N
XLogP1.39
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 10597116) is 1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is COc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2C(=O)O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is GONQHKBMNHIPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-17(2,3)26-16(22)18-9-10-19(14(11-18)15(20)21)27(23,24)13-7-5-12(25-4)6-8-13/h5-8,14H,9-11H2,1-4H3,(H,20,21).
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 400.45 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 10597116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).