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

C12H14BrNO3S — CID 7259724

IUPAC3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO3S/c1-14(11-5-6-18(16,17)8-11)12(15)9-3-2-4-10(13)7-9/h2-4,7,11H,5-6,8H2,1H3/t11-/m0/s1
InChIKeyCOIGXNKWRIEAKO-NSHDSACASA-N
MW332.22 g/mol
LogP1.71
Rot. Bonds2

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

3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide (PubChem CID 7259724) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
PubChem CID7259724
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO3S/c1-14(11-5-6-18(16,17)8-11)12(15)9-3-2-4-10(13)7-9/h2-4,7,11H,5-6,8H2,1H3/t11-/m0/s1
InChIKeyCOIGXNKWRIEAKO-NSHDSACASA-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

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
3-bromo-N-cyclopentyl-N-methylbenzamide
CID 43213208
3-bromo-N-cyclohexyl-N-methylbenzamide
CID 19166286
2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113098206
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
6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 113343275
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 110295552
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 7259618

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
The IUPAC name of 3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide (CID 7259724) is 3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide is CN(C(=O)c1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
The InChIKey is COIGXNKWRIEAKO-NSHDSACASA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-14(11-5-6-18(16,17)8-11)12(15)9-3-2-4-10(13)7-9/h2-4,7,11H,5-6,8H2,1H3/t11-/m0/s1.
What are the key properties of 3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
3-bromo-N-[(3S)-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 3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide is sourced from PubChem (CID 7259724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).