ethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate

C14H15BrN4O4S — CID 87052271

IUPACethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CN(S(=O)(=O)c3cccc(Br)c3)C2)nn1
InChIInChI=1S/C14H15BrN4O4S/c1-2-23-14(20)13-9-19(17-16-13)11-7-18(8-11)24(21,22)12-5-3-4-10(15)6-12/h3-6,9,11H,2,7-8H2,1H3
InChIKeyALPQXNBWPVNQJE-UHFFFAOYSA-N
MW415.27 g/mol
LogP1.46
Rot. Bonds5

About ethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate

ethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate (PubChem CID 87052271) has the molecular formula C14H15BrN4O4S and a molecular weight of 415.27 g/mol. Its IUPAC name is ethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate
PubChem CID87052271
Molecular FormulaC14H15BrN4O4S
Molecular Weight415.27 g/mol
Exact Mass414.00
IUPAC Nameethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CN(S(=O)(=O)c3cccc(Br)c3)C2)nn1
InChIInChI=1S/C14H15BrN4O4S/c1-2-23-14(20)13-9-19(17-16-13)11-7-18(8-11)24(21,22)12-5-3-4-10(15)6-12/h3-6,9,11H,2,7-8H2,1H3
InChIKeyALPQXNBWPVNQJE-UHFFFAOYSA-N
XLogP1.46
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate (CID 87052271) is ethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate is CCOC(=O)c1cn(C2CN(S(=O)(=O)c3cccc(Br)c3)C2)nn1.
What is the InChIKey of ethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate?
The InChIKey is ALPQXNBWPVNQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O4S/c1-2-23-14(20)13-9-19(17-16-13)11-7-18(8-11)24(21,22)12-5-3-4-10(15)6-12/h3-6,9,11H,2,7-8H2,1H3.
What are the key properties of ethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate?
ethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate has a molecular weight of 415.27 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(3-bromophenyl)sulfonylazetidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 87052271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).