2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide

C12H14BrNO3S — CID 7259715

IUPAC2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1Br)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO3S/c1-14(9-6-7-18(16,17)8-9)12(15)10-4-2-3-5-11(10)13/h2-5,9H,6-8H2,1H3/t9-/m1/s1
InChIKeyNUSPDKAMNPKEDI-SECBINFHSA-N
MW332.22 g/mol
LogP1.71
Rot. Bonds2

About 2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide

2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide (PubChem CID 7259715) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
PubChem CID7259715
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1Br)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO3S/c1-14(9-6-7-18(16,17)8-9)12(15)10-4-2-3-5-11(10)13/h2-5,9H,6-8H2,1H3/t9-/m1/s1
InChIKeyNUSPDKAMNPKEDI-SECBINFHSA-N
XLogP1.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzoyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7173985
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 78824875
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
2-bromo-N-cycloheptyl-N-methylbenzamide
CID 43409214
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40955562
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 4605115
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-sulfanylbenzamide
CID 107023419
5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
CID 65307183
3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 112575061
6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 113343275

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
The IUPAC name of 2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide (CID 7259715) is 2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide is CN(C(=O)c1ccccc1Br)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
The InChIKey is NUSPDKAMNPKEDI-SECBINFHSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-14(9-6-7-18(16,17)8-9)12(15)10-4-2-3-5-11(10)13/h2-5,9H,6-8H2,1H3/t9-/m1/s1.
What are the key properties of 2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide has a molecular weight of 332.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide is sourced from PubChem (CID 7259715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).