3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide

C11H13BrN2O4S — CID 100718881

IUPAC3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide
SMILESNC(=O)c1cc(Br)cc(S(=O)(=O)N2CC(CO)C2)c1
InChIInChI=1S/C11H13BrN2O4S/c12-9-1-8(11(13)16)2-10(3-9)19(17,18)14-4-7(5-14)6-15/h1-3,7,15H,4-6H2,(H2,13,16)
InChIKeyIDQSVXOOFLUKLY-UHFFFAOYSA-N
MW349.21 g/mol
LogP0.16
Rot. Bonds4

About 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide

3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide (PubChem CID 100718881) has the molecular formula C11H13BrN2O4S and a molecular weight of 349.21 g/mol. Its IUPAC name is 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide
PubChem CID100718881
Molecular FormulaC11H13BrN2O4S
Molecular Weight349.21 g/mol
Exact Mass347.98
IUPAC Name3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide
SMILESNC(=O)c1cc(Br)cc(S(=O)(=O)N2CC(CO)C2)c1
InChIInChI=1S/C11H13BrN2O4S/c12-9-1-8(11(13)16)2-10(3-9)19(17,18)14-4-7(5-14)6-15/h1-3,7,15H,4-6H2,(H2,13,16)
InChIKeyIDQSVXOOFLUKLY-UHFFFAOYSA-N
XLogP0.16
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide?
The IUPAC name of 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide (CID 100718881) is 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide?
The canonical SMILES for 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide is NC(=O)c1cc(Br)cc(S(=O)(=O)N2CC(CO)C2)c1.
What is the InChIKey of 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide?
The InChIKey is IDQSVXOOFLUKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4S/c12-9-1-8(11(13)16)2-10(3-9)19(17,18)14-4-7(5-14)6-15/h1-3,7,15H,4-6H2,(H2,13,16).
What are the key properties of 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide?
3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide has a molecular weight of 349.21 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 100718881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).