tert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

C18H27BrN2O4S — CID 71630255

IUPACtert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H27BrN2O4S/c1-18(2,3)25-17(22)21-10-8-14(9-11-21)12-20-26(23,24)13-15-4-6-16(19)7-5-15/h4-7,14,20H,8-13H2,1-3H3
InChIKeyLMYYIRCTASJPMQ-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 71630255) has the molecular formula C18H27BrN2O4S and a molecular weight of 447.40 g/mol. Its IUPAC name is tert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID71630255
Molecular FormulaC18H27BrN2O4S
Molecular Weight447.40 g/mol
Exact Mass446.09
IUPAC Nametert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H27BrN2O4S/c1-18(2,3)25-17(22)21-10-8-14(9-11-21)12-20-26(23,24)13-15-4-6-16(19)7-5-15/h4-7,14,20H,8-13H2,1-3H3
InChIKeyLMYYIRCTASJPMQ-UHFFFAOYSA-N
XLogP3.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-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)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (CID 71630255) is tert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is LMYYIRCTASJPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O4S/c1-18(2,3)25-17(22)21-10-8-14(9-11-21)12-20-26(23,24)13-15-4-6-16(19)7-5-15/h4-7,14,20H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 447.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4-bromophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71630255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).