tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate

C16H25BrN2O4S2 — CID 97167385

IUPACtert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C16H25BrN2O4S2/c1-16(2,3)23-15(20)19-9-5-6-12(11-19)10-18(4)25(21,22)14-8-7-13(17)24-14/h7-8,12H,5-6,9-11H2,1-4H3/t12-/m0/s1
InChIKeySKEWQIFUCQCFSO-LBPRGKRZSA-N
MW453.42 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 97167385) has the molecular formula C16H25BrN2O4S2 and a molecular weight of 453.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate
PubChem CID97167385
Molecular FormulaC16H25BrN2O4S2
Molecular Weight453.42 g/mol
Exact Mass452.04
IUPAC Nametert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C16H25BrN2O4S2/c1-16(2,3)23-15(20)19-9-5-6-12(11-19)10-18(4)25(21,22)14-8-7-13(17)24-14/h7-8,12H,5-6,9-11H2,1-4H3/t12-/m0/s1
InChIKeySKEWQIFUCQCFSO-LBPRGKRZSA-N
XLogP3.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]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

Related Compounds

tert-butyl 3-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647811
tert-butyl (3R)-3-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167683
5-bromo-N-(cyclopentylmethyl)-N-methylthiophene-2-sulfonamide
CID 62067638
tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 107246560
tert-butyl (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167272
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167273
tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 86329240
tert-butyl (3R)-3-[[methyl-(2-oxo-2-thiophen-2-ylethyl)amino]methyl]piperidine-1-carboxylate
CID 97167354
tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 140882424
tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl (3R)-3-[[methyl-(2-thiophen-3-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 97167266
tert-butyl 3-[[methyl(methylsulfonyl)amino]methyl]azetidine-1-carboxylate
CID 155681430

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate (CID 97167385) is tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate is CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is SKEWQIFUCQCFSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25BrN2O4S2/c1-16(2,3)23-15(20)19-9-5-6-12(11-19)10-18(4)25(21,22)14-8-7-13(17)24-14/h7-8,12H,5-6,9-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 453.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).