1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate

C14H13BrF6N2O5S — CID 89480853

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC1CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H13BrF6N2O5S/c1-27-9-3-2-7(15)4-10(9)29(25,26)22-8-5-23(6-8)12(24)28-11(13(16,17)18)14(19,20)21/h2-4,8,11,22H,5-6H2,1H3
InChIKeyOGXIIVRZDOLPRB-UHFFFAOYSA-N
MW515.23 g/mol
LogP3.05
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate (PubChem CID 89480853) has the molecular formula C14H13BrF6N2O5S and a molecular weight of 515.23 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate
PubChem CID89480853
Molecular FormulaC14H13BrF6N2O5S
Molecular Weight515.23 g/mol
Exact Mass513.96
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC1CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H13BrF6N2O5S/c1-27-9-3-2-7(15)4-10(9)29(25,26)22-8-5-23(6-8)12(24)28-11(13(16,17)18)14(19,20)21/h2-4,8,11,22H,5-6H2,1H3
InChIKeyOGXIIVRZDOLPRB-UHFFFAOYSA-N
XLogP3.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.23
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate (CID 89480853) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate is COc1ccc(Br)cc1S(=O)(=O)NC1CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate?
The InChIKey is OGXIIVRZDOLPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF6N2O5S/c1-27-9-3-2-7(15)4-10(9)29(25,26)22-8-5-23(6-8)12(24)28-11(13(16,17)18)14(19,20)21/h2-4,8,11,22H,5-6H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate has a molecular weight of 515.23 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate is sourced from PubChem (CID 89480853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).