tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate

C20H23ClN2O4S — CID 162745881

IUPACtert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(-c3ccc(S(C)(=O)=O)cc3Cl)nc2)C1
InChIInChI=1S/C20H23ClN2O4S/c1-20(2,3)27-19(24)23-11-14(12-23)13-5-8-18(22-10-13)16-7-6-15(9-17(16)21)28(4,25)26/h5-10,14H,11-12H2,1-4H3
InChIKeyPXVDBIJBHWKWFO-UHFFFAOYSA-N
MW422.93 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate

tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate (PubChem CID 162745881) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate
PubChem CID162745881
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Nametert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(-c3ccc(S(C)(=O)=O)cc3Cl)nc2)C1
InChIInChI=1S/C20H23ClN2O4S/c1-20(2,3)27-19(24)23-11-14(12-23)13-5-8-18(22-10-13)16-7-6-15(9-17(16)21)28(4,25)26/h5-10,14H,11-12H2,1-4H3
InChIKeyPXVDBIJBHWKWFO-UHFFFAOYSA-N
XLogP4.14
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate
CID 175975278
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 50996948
(4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
CID 165049352
tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 153213724
tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
CID 147700416
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate
CID 142712725
lithium 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyridine-3-carboxylate
CID 138689723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate (CID 162745881) is tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(-c3ccc(S(C)(=O)=O)cc3Cl)nc2)C1.
What is the InChIKey of tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate?
The InChIKey is PXVDBIJBHWKWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-20(2,3)27-19(24)23-11-14(12-23)13-5-8-18(22-10-13)16-7-6-15(9-17(16)21)28(4,25)26/h5-10,14H,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate?
tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate has a molecular weight of 422.93 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate is sourced from PubChem (CID 162745881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).