1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine

C13H18BrNO4S2 — CID 72719105

IUPAC1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
SMILESCC(C)CS(=O)(=O)C1CN(S(=O)(=O)c2ccccc2Br)C1
InChIInChI=1S/C13H18BrNO4S2/c1-10(2)9-20(16,17)11-7-15(8-11)21(18,19)13-6-4-3-5-12(13)14/h3-6,10-11H,7-9H2,1-2H3
InChIKeyIGUILTHNUOFNOY-UHFFFAOYSA-N
MW396.33 g/mol
LogP1.89
Rot. Bonds5

About 1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine

1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine (PubChem CID 72719105) has the molecular formula C13H18BrNO4S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
PubChem CID72719105
Molecular FormulaC13H18BrNO4S2
Molecular Weight396.33 g/mol
Exact Mass394.99
IUPAC Name1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
SMILESCC(C)CS(=O)(=O)C1CN(S(=O)(=O)c2ccccc2Br)C1
InChIInChI=1S/C13H18BrNO4S2/c1-10(2)9-20(16,17)11-7-15(8-11)21(18,19)13-6-4-3-5-12(13)14/h3-6,10-11H,7-9H2,1-2H3
InChIKeyIGUILTHNUOFNOY-UHFFFAOYSA-N
XLogP1.89
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine (CID 72719105) is 1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine is CC(C)CS(=O)(=O)C1CN(S(=O)(=O)c2ccccc2Br)C1.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine?
The InChIKey is IGUILTHNUOFNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S2/c1-10(2)9-20(16,17)11-7-15(8-11)21(18,19)13-6-4-3-5-12(13)14/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine?
1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine has a molecular weight of 396.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine is sourced from PubChem (CID 72719105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).