4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

C13H16BrNO4S — CID 78987530

IUPAC4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCOc1cc(Br)ccc1C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO4S/c1-13(5-6-20(17,18)8-13)15-12(16)10-4-3-9(14)7-11(10)19-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyXSSNCTSSANJTTR-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.76
Rot. Bonds3

About 4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (PubChem CID 78987530) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
PubChem CID78987530
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCOc1cc(Br)ccc1C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO4S/c1-13(5-6-20(17,18)8-13)15-12(16)10-4-3-9(14)7-11(10)19-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyXSSNCTSSANJTTR-UHFFFAOYSA-N
XLogP1.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
2-hydroxy-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716599
2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide
CID 106853081
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388071
2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 78790417
5-bromo-2-(methylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 62174498
2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 140870093
3,5-dichloro-4-methoxy-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 51924106
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide
CID 78987536
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
4-bromo-2-methoxy-N',N'-dimethylbenzohydrazide
CID 83015811
2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7819853

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (CID 78987530) is 4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is COc1cc(Br)ccc1C(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is XSSNCTSSANJTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-13(5-6-20(17,18)8-13)15-12(16)10-4-3-9(14)7-11(10)19-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 362.25 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 78987530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).