(2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate

C21H25BrN2O4S — CID 60581363

IUPAC(2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Oc3cccnc3Br)CC2)c1C
InChIInChI=1S/C21H25BrN2O4S/c1-13-12-14(2)16(4)19(15(13)3)29(26,27)24-10-7-17(8-11-24)21(25)28-18-6-5-9-23-20(18)22/h5-6,9,12,17H,7-8,10-11H2,1-4H3
InChIKeyKOXWAFMNDIWBCK-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.08
Rot. Bonds4

About (2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate

(2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 60581363) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID60581363
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name(2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Oc3cccnc3Br)CC2)c1C
InChIInChI=1S/C21H25BrN2O4S/c1-13-12-14(2)16(4)19(15(13)3)29(26,27)24-10-7-17(8-11-24)21(25)28-18-6-5-9-23-20(18)22/h5-6,9,12,17H,7-8,10-11H2,1-4H3
InChIKeyKOXWAFMNDIWBCK-UHFFFAOYSA-N
XLogP4.08
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-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

1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 6462654
(3-methoxyphenyl)methyl 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 27026066
N-(2-methyl-4-pyridinyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 112803594
[(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 7229435
N-(2-pyridin-3-ylethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 39560041
(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 26187564
[2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 42977540
(4-phenylpiperidin-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 39580157
[4-(3-methylphenyl)piperazin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24542911
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
(4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 42985326
(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 8765614

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate (CID 60581363) is (2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Oc3cccnc3Br)CC2)c1C.
What is the InChIKey of (2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is KOXWAFMNDIWBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-13-12-14(2)16(4)19(15(13)3)29(26,27)24-10-7-17(8-11-24)21(25)28-18-6-5-9-23-20(18)22/h5-6,9,12,17H,7-8,10-11H2,1-4H3.
What are the key properties of (2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
(2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 481.41 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 60581363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).