4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid

C16H22N2O6S — CID 171488527

IUPAC4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)O)cc2)CC1
InChIInChI=1S/C16H22N2O6S/c1-16(2,3)24-15(20)18-10-8-17(9-11-18)14(19)12-4-6-13(7-5-12)25(21,22)23/h4-7H,8-11H2,1-3H3,(H,21,22,23)
InChIKeyJKZNZPAKJPERKD-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.63
Rot. Bonds2

About 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid (PubChem CID 171488527) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
PubChem CID171488527
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)O)cc2)CC1
InChIInChI=1S/C16H22N2O6S/c1-16(2,3)24-15(20)18-10-8-17(9-11-18)14(19)12-4-6-13(7-5-12)25(21,22)23/h4-7H,8-11H2,1-3H3,(H,21,22,23)
InChIKeyJKZNZPAKJPERKD-UHFFFAOYSA-N
XLogP1.63
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid (CID 171488527) is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid?
The InChIKey is JKZNZPAKJPERKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-16(2,3)24-15(20)18-10-8-17(9-11-18)14(19)12-4-6-13(7-5-12)25(21,22)23/h4-7H,8-11H2,1-3H3,(H,21,22,23).
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid?
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid has a molecular weight of 370.43 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid is sourced from PubChem (CID 171488527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).