methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate

C18H16ClNO5S — CID 71809474

IUPACmethyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C18H16ClNO5S/c1-25-18(22)13-4-2-12(3-5-13)17(21)20-10-16(11-20)26(23,24)15-8-6-14(19)7-9-15/h2-9,16H,10-11H2,1H3
InChIKeyPHXWOJWZDQXEHF-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.42
Rot. Bonds4

About methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate

methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate (PubChem CID 71809474) has the molecular formula C18H16ClNO5S and a molecular weight of 393.85 g/mol. Its IUPAC name is methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate
PubChem CID71809474
Molecular FormulaC18H16ClNO5S
Molecular Weight393.85 g/mol
Exact Mass393.04
IUPAC Namemethyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C18H16ClNO5S/c1-25-18(22)13-4-2-12(3-5-13)17(21)20-10-16(11-20)26(23,24)15-8-6-14(19)7-9-15/h2-9,16H,10-11H2,1H3
InChIKeyPHXWOJWZDQXEHF-UHFFFAOYSA-N
XLogP2.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate (CID 71809474) is methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate?
The InChIKey is PHXWOJWZDQXEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5S/c1-25-18(22)13-4-2-12(3-5-13)17(21)20-10-16(11-20)26(23,24)15-8-6-14(19)7-9-15/h2-9,16H,10-11H2,1H3.
What are the key properties of methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate?
methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate has a molecular weight of 393.85 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate is sourced from PubChem (CID 71809474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).