tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate

C18H27BrN2O4S — CID 165180512

IUPACtert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(CBr)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27BrN2O4S/c1-13-12-21(14(2)11-20(13)17(22)25-18(3,4)5)26(23,24)16-8-6-15(10-19)7-9-16/h6-9,13-14H,10-12H2,1-5H3/t13-,14+/m1/s1
InChIKeyVXDQNLKMFBXILL-KGLIPLIRSA-N
MW447.40 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 165180512) has the molecular formula C18H27BrN2O4S and a molecular weight of 447.40 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate
PubChem CID165180512
Molecular FormulaC18H27BrN2O4S
Molecular Weight447.40 g/mol
Exact Mass446.09
IUPAC Nametert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(CBr)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27BrN2O4S/c1-13-12-21(14(2)11-20(13)17(22)25-18(3,4)5)26(23,24)16-8-6-15(10-19)7-9-16/h6-9,13-14H,10-12H2,1-5H3/t13-,14+/m1/s1
InChIKeyVXDQNLKMFBXILL-KGLIPLIRSA-N
XLogP3.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 142382073
(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173923
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58178705
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate
CID 97174430
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336887
tert-butyl (2R,3S)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336884
3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 69118682
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate (CID 165180512) is tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(S(=O)(=O)c2ccc(CBr)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is VXDQNLKMFBXILL-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H27BrN2O4S/c1-13-12-21(14(2)11-20(13)17(22)25-18(3,4)5)26(23,24)16-8-6-15(10-19)7-9-16/h6-9,13-14H,10-12H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 447.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 165180512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).