1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole

C18H17BrN4O3S — CID 91629969

IUPAC1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole
SMILESO=S(=O)(c1ccccc1Br)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C18H17BrN4O3S/c19-17-8-4-5-9-18(17)27(24,25)22-11-15(12-22)23-10-14(20-21-23)13-26-16-6-2-1-3-7-16/h1-10,15H,11-13H2
InChIKeyNKLRHYCFRFUBNV-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.87
Rot. Bonds6

About 1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole

1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole (PubChem CID 91629969) has the molecular formula C18H17BrN4O3S and a molecular weight of 449.33 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole
PubChem CID91629969
Molecular FormulaC18H17BrN4O3S
Molecular Weight449.33 g/mol
Exact Mass448.02
IUPAC Name1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole
SMILESO=S(=O)(c1ccccc1Br)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C18H17BrN4O3S/c19-17-8-4-5-9-18(17)27(24,25)22-11-15(12-22)23-10-14(20-21-23)13-26-16-6-2-1-3-7-16/h1-10,15H,11-13H2
InChIKeyNKLRHYCFRFUBNV-UHFFFAOYSA-N
XLogP2.87
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole?
The IUPAC name of 1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole (CID 91629969) is 1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole.
What is the SMILES notation for 1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole?
The canonical SMILES for 1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole is O=S(=O)(c1ccccc1Br)N1CC(n2cc(COc3ccccc3)nn2)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole?
The InChIKey is NKLRHYCFRFUBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3S/c19-17-8-4-5-9-18(17)27(24,25)22-11-15(12-22)23-10-14(20-21-23)13-26-16-6-2-1-3-7-16/h1-10,15H,11-13H2.
What are the key properties of 1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole?
1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole has a molecular weight of 449.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole is sourced from PubChem (CID 91629969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).