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

C17H25BClN3O5S — CID 71633924

IUPAC2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone
SMILESCC1(C)OB(c2cnc(S(=O)(=O)[C@@H]3CCCN(C(=O)CCl)C3)nc2)OC1(C)C
InChIInChI=1S/C17H25BClN3O5S/c1-16(2)17(3,4)27-18(26-16)12-9-20-15(21-10-12)28(24,25)13-6-5-7-22(11-13)14(23)8-19/h9-10,13H,5-8,11H2,1-4H3/t13-/m1/s1
InChIKeyHCPDDXBXPJVUSY-CYBMUJFWSA-N
MW429.74 g/mol
LogP0.78
Rot. Bonds4

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

2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone (PubChem CID 71633924) has the molecular formula C17H25BClN3O5S and a molecular weight of 429.74 g/mol. Its IUPAC name is 2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone
PubChem CID71633924
Molecular FormulaC17H25BClN3O5S
Molecular Weight429.74 g/mol
Exact Mass429.13
IUPAC Name2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone
SMILESCC1(C)OB(c2cnc(S(=O)(=O)[C@@H]3CCCN(C(=O)CCl)C3)nc2)OC1(C)C
InChIInChI=1S/C17H25BClN3O5S/c1-16(2)17(3,4)27-18(26-16)12-9-20-15(21-10-12)28(24,25)13-6-5-7-22(11-13)14(23)8-19/h9-10,13H,5-8,11H2,1-4H3/t13-/m1/s1
InChIKeyHCPDDXBXPJVUSY-CYBMUJFWSA-N
XLogP0.78
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.74
LogP ≤ 50.78
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'}

Analyze 2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone 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

2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol
CID 71633926
2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 71633806
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
(2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one
CID 99867485
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
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
(2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one
CID 99867496
tert-butyl N-[1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-2-yl]carbamate
CID 71633488
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
(2S)-2,3-dihydroxy-1-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidin-1-yl]propan-1-one
CID 99867510
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
tert-butyl N-[3-methyl-1-oxo-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]butan-2-yl]carbamate
CID 71632624

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone?
The IUPAC name of 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) is 2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone is CC1(C)OB(c2cnc(S(=O)(=O)[C@@H]3CCCN(C(=O)CCl)C3)nc2)OC1(C)C.
What is the InChIKey of 2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone?
The InChIKey is HCPDDXBXPJVUSY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25BClN3O5S/c1-16(2)17(3,4)27-18(26-16)12-9-20-15(21-10-12)28(24,25)13-6-5-7-22(11-13)14(23)8-19/h9-10,13H,5-8,11H2,1-4H3/t13-/m1/s1.
What are the key properties of 2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone?
2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone has a molecular weight of 429.74 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanone is sourced from PubChem (CID 71633924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).