(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C17H23BrN2O6S — CID 97173923

IUPAC(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(CBr)cc2)[C@H](C(=O)O)C1
InChIInChI=1S/C17H23BrN2O6S/c1-17(2,3)26-16(23)19-8-9-20(14(11-19)15(21)22)27(24,25)13-6-4-12(10-18)5-7-13/h4-7,14H,8-11H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyZZOVCQOJRJVKEB-AWEZNQCLSA-N
MW463.35 g/mol
LogP2.28
Rot. Bonds4

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

(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 97173923) has the molecular formula C17H23BrN2O6S and a molecular weight of 463.35 g/mol. Its IUPAC name is (2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID97173923
Molecular FormulaC17H23BrN2O6S
Molecular Weight463.35 g/mol
Exact Mass462.05
IUPAC Name(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(CBr)cc2)[C@H](C(=O)O)C1
InChIInChI=1S/C17H23BrN2O6S/c1-17(2,3)26-16(23)19-8-9-20(14(11-19)15(21)22)27(24,25)13-6-4-12(10-18)5-7-13/h4-7,14H,8-11H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyZZOVCQOJRJVKEB-AWEZNQCLSA-N
XLogP2.28
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 97173923) is (2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(CBr)cc2)[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is ZZOVCQOJRJVKEB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23BrN2O6S/c1-17(2,3)26-16(23)19-8-9-20(14(11-19)15(21)22)27(24,25)13-6-4-12(10-18)5-7-13/h4-7,14H,8-11H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 463.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 97173923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).