tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate

C16H20BrN3O4S — CID 126574702

IUPACtert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Br)c(C#N)c2)CC1
InChIInChI=1S/C16H20BrN3O4S/c1-16(2,3)24-15(21)19-6-8-20(9-7-19)25(22,23)13-4-5-14(17)12(10-13)11-18/h4-5,10H,6-9H2,1-3H3
InChIKeyVLJMCMXIGYSIFR-UHFFFAOYSA-N
MW430.32 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate

tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 126574702) has the molecular formula C16H20BrN3O4S and a molecular weight of 430.32 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID126574702
Molecular FormulaC16H20BrN3O4S
Molecular Weight430.32 g/mol
Exact Mass429.04
IUPAC Nametert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Br)c(C#N)c2)CC1
InChIInChI=1S/C16H20BrN3O4S/c1-16(2,3)24-15(21)19-6-8-20(9-7-19)25(22,23)13-4-5-14(17)12(10-13)11-18/h4-5,10H,6-9H2,1-3H3
InChIKeyVLJMCMXIGYSIFR-UHFFFAOYSA-N
XLogP2.56
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901736
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
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CID 2796253
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
tert-butyl 4-(1H-indol-6-ylsulfonyl)piperazine-1-carboxylate
CID 69231502
2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid
CID 69415540
tert-butyl 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine-1-carboxylate
CID 51301240
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 31517353

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate (CID 126574702) is tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Br)c(C#N)c2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is VLJMCMXIGYSIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O4S/c1-16(2,3)24-15(21)19-6-8-20(9-7-19)25(22,23)13-4-5-14(17)12(10-13)11-18/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate?
tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 430.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 126574702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).