3-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

C12H14BrNO3S — CID 18573587

IUPAC3-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1cccc(Br)c1)C1CCS(=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
InChIKeyCOIGXNKWRIEAKO-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.71
Rot. Bonds2

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

3-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (PubChem CID 18573587) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
PubChem CID18573587
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name3-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1cccc(Br)c1)C1CCS(=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
InChIKeyCOIGXNKWRIEAKO-UHFFFAOYSA-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

3-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)benzamide
CID 16620543
4-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methylbenzamide
CID 18107323
N-Allyl-N-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-benzamide
CID 6492162
3-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethylbenzamide
CID 18573588
N-(3-bromobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)benzamide
CID 3815810
4-(4-Bromobenzoyl)-1lambda6-thiomorpholine-1,1-dione
CID 43581847
N-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)benzamide
CID 2963568
4-(4-Bromo-benzenesulfonylmethyl)-N,N-diethyl-benzamide
CID 3092802
N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-fluoro-N-methylbenzamide
CID 3148572
4-bromo-N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-fluorobenzyl)benzamide
CID 11835458
4-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 16012986
2-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(2-fluorobenzyl)benzamide
CID 16013234

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The IUPAC name of 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (CID 18573587) is 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is CN(C(=O)c1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The InChIKey is COIGXNKWRIEAKO-UHFFFAOYSA-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.
What are the key properties of 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
3-bromo-N-(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-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is sourced from PubChem (CID 18573587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).