tert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate

C16H23ClN2O4S — CID 166419646

IUPACtert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C16H23ClN2O4S/c1-16(2,3)23-15(20)10-12-6-4-5-9-19(12)24(21,22)13-7-8-14(17)18-11-13/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyBRJKJRAHOGBLPM-UHFFFAOYSA-N
MW374.89 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate

tert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate (PubChem CID 166419646) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is tert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate
PubChem CID166419646
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Nametert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C16H23ClN2O4S/c1-16(2,3)23-15(20)10-12-6-4-5-9-19(12)24(21,22)13-7-8-14(17)18-11-13/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyBRJKJRAHOGBLPM-UHFFFAOYSA-N
XLogP3.01
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]methanol
CID 61409885
1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-2-carboxamide
CID 54941717
[(2R,3R)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-methylpiperidin-2-yl]methanol
CID 98794710
2-chloro-5-(2,3-dimethylpiperidin-1-yl)sulfonylpyridine
CID 55040373
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
2-chloro-5-(2-cyclopentylpyrrolidin-1-yl)sulfonylpyridine
CID 47320753
[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110305811
tert-butyl N-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]carbamate
CID 126850171
ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
CID 822460
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43008145
(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidine-2-carbonitrile
CID 146541443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate (CID 166419646) is tert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate is CC(C)(C)OC(=O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate?
The InChIKey is BRJKJRAHOGBLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S/c1-16(2,3)23-15(20)10-12-6-4-5-9-19(12)24(21,22)13-7-8-14(17)18-11-13/h7-8,11-12H,4-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate?
tert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate has a molecular weight of 374.89 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-2-yl]acetate is sourced from PubChem (CID 166419646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).