2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone

C19H29BClN3O5S — CID 71633980

IUPAC2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone
SMILESCC1(C)OB(c2cnc(S(=O)(=O)CCC3CCN(C(=O)CCl)CC3)nc2)OC1(C)C
InChIInChI=1S/C19H29BClN3O5S/c1-18(2)19(3,4)29-20(28-18)15-12-22-17(23-13-15)30(26,27)10-7-14-5-8-24(9-6-14)16(25)11-21/h12-14H,5-11H2,1-4H3
InChIKeyLRIUEECVEKLXOL-UHFFFAOYSA-N
MW457.79 g/mol
LogP1.42
Rot. Bonds6

About 2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone

2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone (PubChem CID 71633980) has the molecular formula C19H29BClN3O5S and a molecular weight of 457.79 g/mol. Its IUPAC name is 2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone
PubChem CID71633980
Molecular FormulaC19H29BClN3O5S
Molecular Weight457.79 g/mol
Exact Mass457.16
IUPAC Name2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone
SMILESCC1(C)OB(c2cnc(S(=O)(=O)CCC3CCN(C(=O)CCl)CC3)nc2)OC1(C)C
InChIInChI=1S/C19H29BClN3O5S/c1-18(2)19(3,4)29-20(28-18)15-12-22-17(23-13-15)30(26,27)10-7-14-5-8-24(9-6-14)16(25)11-21/h12-14H,5-11H2,1-4H3
InChIKeyLRIUEECVEKLXOL-UHFFFAOYSA-N
XLogP1.42
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.79
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone
CID 71634165
tert-butyl N-[(2R)-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]propan-2-yl]carbamate
CID 99867178
2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol
CID 71633994
2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
CID 71633842
2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone
CID 71633924
2-chloro-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone
CID 71634131
2-chloro-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 71632919
tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate
CID 71631604
2-chloro-1-[(3R)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
CID 99867615
2-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]ethanamine
CID 71633968
2-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanamine
CID 99867569
2-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]pyrrolidin-1-yl]ethanamine
CID 99867536

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone (CID 71633980) is 2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone is CC1(C)OB(c2cnc(S(=O)(=O)CCC3CCN(C(=O)CCl)CC3)nc2)OC1(C)C.
What is the InChIKey of 2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone?
The InChIKey is LRIUEECVEKLXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BClN3O5S/c1-18(2)19(3,4)29-20(28-18)15-12-22-17(23-13-15)30(26,27)10-7-14-5-8-24(9-6-14)16(25)11-21/h12-14H,5-11H2,1-4H3.
What are the key properties of 2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone?
2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone has a molecular weight of 457.79 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71633980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).