3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide

C12H14BrNO3S — CID 95264332

IUPAC3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide
SMILESO=C(N[C@@H]1CCCS(=O)(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3S/c13-10-4-1-3-9(7-10)12(15)14-11-5-2-6-18(16,17)8-11/h1,3-4,7,11H,2,5-6,8H2,(H,14,15)/t11-/m1/s1
InChIKeyHBHUKKXYEDJKBY-LLVKDONJSA-N
MW332.22 g/mol
LogP1.76
Rot. Bonds2

About 3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide

3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide (PubChem CID 95264332) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide
PubChem CID95264332
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide
SMILESO=C(N[C@@H]1CCCS(=O)(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3S/c13-10-4-1-3-9(7-10)12(15)14-11-5-2-6-18(16,17)8-11/h1,3-4,7,11H,2,5-6,8H2,(H,14,15)/t11-/m1/s1
InChIKeyHBHUKKXYEDJKBY-LLVKDONJSA-N
XLogP1.76
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide
CID 104852729
3-cyano-N-(1,1-dioxothian-3-yl)benzamide
CID 63922155
3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide
CID 51240327
2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
CID 114372378
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 65309683
N-cyclopentyl-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39335172
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
N-cycloheptyl-3-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42653331
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
3-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043451
3-bromo-N-piperidin-3-ylbenzamide
CID 63321592
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide?
The IUPAC name of 3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide (CID 95264332) is 3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide?
The canonical SMILES for 3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide is O=C(N[C@@H]1CCCS(=O)(=O)C1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide?
The InChIKey is HBHUKKXYEDJKBY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-10-4-1-3-9(7-10)12(15)14-11-5-2-6-18(16,17)8-11/h1,3-4,7,11H,2,5-6,8H2,(H,14,15)/t11-/m1/s1.
What are the key properties of 3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide?
3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide has a molecular weight of 332.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide is sourced from PubChem (CID 95264332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).