tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate

C15H21BrN2O4S — CID 46743486

IUPACtert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)17-8-10-18(11-9-17)23(20,21)13-7-5-4-6-12(13)16/h4-7H,8-11H2,1-3H3
InChIKeyVMHINXBVPDBOES-UHFFFAOYSA-N
MW405.31 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate

tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 46743486) has the molecular formula C15H21BrN2O4S and a molecular weight of 405.31 g/mol. Its IUPAC name is tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID46743486
Molecular FormulaC15H21BrN2O4S
Molecular Weight405.31 g/mol
Exact Mass404.04
IUPAC Nametert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)17-8-10-18(11-9-17)23(20,21)13-7-5-4-6-12(13)16/h4-7H,8-11H2,1-3H3
InChIKeyVMHINXBVPDBOES-UHFFFAOYSA-N
XLogP2.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 55527282
4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide
CID 18133600
[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 55476348
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777
tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate
CID 126574702
tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901736
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 66820256
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate (CID 46743486) is tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1.
What is the InChIKey of tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is VMHINXBVPDBOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)17-8-10-18(11-9-17)23(20,21)13-7-5-4-6-12(13)16/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate?
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 405.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 46743486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).