tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate

C16H23BrN2O4S — CID 67044958

IUPACtert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H23BrN2O4S/c1-12-11-18(15(20)23-16(2,3)4)8-9-19(12)24(21,22)14-7-5-6-13(17)10-14/h5-7,10,12H,8-9,11H2,1-4H3/t12-/m0/s1
InChIKeyJGQXHFKKRHCZJM-LBPRGKRZSA-N
MW419.34 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate (PubChem CID 67044958) has the molecular formula C16H23BrN2O4S and a molecular weight of 419.34 g/mol. Its IUPAC name is tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
PubChem CID67044958
Molecular FormulaC16H23BrN2O4S
Molecular Weight419.34 g/mol
Exact Mass418.06
IUPAC Nametert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H23BrN2O4S/c1-12-11-18(15(20)23-16(2,3)4)8-9-19(12)24(21,22)14-7-5-6-13(17)10-14/h5-7,10,12H,8-9,11H2,1-4H3/t12-/m0/s1
InChIKeyJGQXHFKKRHCZJM-LBPRGKRZSA-N
XLogP3.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-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 (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate (CID 67044958) is tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate?
The InChIKey is JGQXHFKKRHCZJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23BrN2O4S/c1-12-11-18(15(20)23-16(2,3)4)8-9-19(12)24(21,22)14-7-5-6-13(17)10-14/h5-7,10,12H,8-9,11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate has a molecular weight of 419.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67044958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).