methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate

C10H11ClN2O4S — CID 62706978

IUPACmethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc(Cl)nc2)C1
InChIInChI=1S/C10H11ClN2O4S/c1-17-10(14)7-5-13(6-7)18(15,16)8-2-3-9(11)12-4-8/h2-4,7H,5-6H2,1H3
InChIKeyHLJPRKVPZGOUKX-UHFFFAOYSA-N
MW290.73 g/mol
LogP0.53
Rot. Bonds3

About methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate

methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate (PubChem CID 62706978) has the molecular formula C10H11ClN2O4S and a molecular weight of 290.73 g/mol. Its IUPAC name is methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate
PubChem CID62706978
Molecular FormulaC10H11ClN2O4S
Molecular Weight290.73 g/mol
Exact Mass290.01
IUPAC Namemethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc(Cl)nc2)C1
InChIInChI=1S/C10H11ClN2O4S/c1-17-10(14)7-5-13(6-7)18(15,16)8-2-3-9(11)12-4-8/h2-4,7H,5-6H2,1H3
InChIKeyHLJPRKVPZGOUKX-UHFFFAOYSA-N
XLogP0.53
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 50.53
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate (CID 62706978) is methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate is COC(=O)C1CN(S(=O)(=O)c2ccc(Cl)nc2)C1.
What is the InChIKey of methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate?
The InChIKey is HLJPRKVPZGOUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4S/c1-17-10(14)7-5-13(6-7)18(15,16)8-2-3-9(11)12-4-8/h2-4,7H,5-6H2,1H3.
What are the key properties of methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate?
methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate has a molecular weight of 290.73 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate is sourced from PubChem (CID 62706978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).