tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate

C16H23BrN2O4S — CID 71631962

IUPACtert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(20)18-8-10-19(11-9-18)24(21,22)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyUPXGPVDRGAFMDK-UHFFFAOYSA-N
MW419.34 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate

tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate (PubChem CID 71631962) has the molecular formula C16H23BrN2O4S and a molecular weight of 419.34 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate
PubChem CID71631962
Molecular FormulaC16H23BrN2O4S
Molecular Weight419.34 g/mol
Exact Mass418.06
IUPAC Nametert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(20)18-8-10-19(11-9-18)24(21,22)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyUPXGPVDRGAFMDK-UHFFFAOYSA-N
XLogP2.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate (CID 71631962) is tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate?
The InChIKey is UPXGPVDRGAFMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(20)18-8-10-19(11-9-18)24(21,22)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate has a molecular weight of 419.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromophenyl)methylsulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 71631962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).