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

C11H12BrNO3S — CID 7083020

IUPAC4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3S/c12-9-3-1-8(2-4-9)11(14)13-10-5-6-17(15,16)7-10/h1-4,10H,5-7H2,(H,13,14)/t10-/m1/s1
InChIKeyBVDSAMIYCUCVAZ-SNVBAGLBSA-N
MW318.19 g/mol
LogP1.37
Rot. Bonds2

About 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide

4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 7083020) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
PubChem CID7083020
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3S/c12-9-3-1-8(2-4-9)11(14)13-10-5-6-17(15,16)7-10/h1-4,10H,5-7H2,(H,13,14)/t10-/m1/s1
InChIKeyBVDSAMIYCUCVAZ-SNVBAGLBSA-N
XLogP1.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7123830
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
3-bromo-5-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110411834
N-[(3S)-1,1-dioxothiolan-3-yl]-4-propan-2-yloxybenzamide
CID 7164305
(2R)-2-(4-bromoanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 9273781
4-(cyclopropylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 109058398
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide (CID 7083020) is 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide is O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is BVDSAMIYCUCVAZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c12-9-3-1-8(2-4-9)11(14)13-10-5-6-17(15,16)7-10/h1-4,10H,5-7H2,(H,13,14)/t10-/m1/s1.
What are the key properties of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 318.19 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 7083020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).