2,4-dibromo-N-(1-oxothian-4-yl)benzamide

C12H13Br2NO2S — CID 104580877

IUPAC2,4-dibromo-N-(1-oxothian-4-yl)benzamide
SMILESO=C(NC1CCS(=O)CC1)c1ccc(Br)cc1Br
InChIInChI=1S/C12H13Br2NO2S/c13-8-1-2-10(11(14)7-8)12(16)15-9-3-5-18(17)6-4-9/h1-2,7,9H,3-6H2,(H,15,16)
InChIKeyZIFFAJAYIJNTCS-UHFFFAOYSA-N
MW395.12 g/mol
LogP2.85
Rot. Bonds2

About 2,4-dibromo-N-(1-oxothian-4-yl)benzamide

2,4-dibromo-N-(1-oxothian-4-yl)benzamide (PubChem CID 104580877) has the molecular formula C12H13Br2NO2S and a molecular weight of 395.12 g/mol. Its IUPAC name is 2,4-dibromo-N-(1-oxothian-4-yl)benzamide.

Molecular Properties

Compound Name2,4-dibromo-N-(1-oxothian-4-yl)benzamide
PubChem CID104580877
Molecular FormulaC12H13Br2NO2S
Molecular Weight395.12 g/mol
Exact Mass392.90
IUPAC Name2,4-dibromo-N-(1-oxothian-4-yl)benzamide
SMILESO=C(NC1CCS(=O)CC1)c1ccc(Br)cc1Br
InChIInChI=1S/C12H13Br2NO2S/c13-8-1-2-10(11(14)7-8)12(16)15-9-3-5-18(17)6-4-9/h1-2,7,9H,3-6H2,(H,15,16)
InChIKeyZIFFAJAYIJNTCS-UHFFFAOYSA-N
XLogP2.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.12
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide
CID 113347766
2,4-dibromo-N-(4-chlorocyclohexyl)benzamide
CID 107941133
2,4-dibromo-N-(oxan-4-yl)benzamide
CID 103882568
2,4-dibromo-N-(4,4-dimethylcyclohexyl)benzamide
CID 107952478
2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide
CID 104580819
2,4-dibromo-N-(3-hydroxycyclobutyl)benzamide
CID 107939661
2-bromo-N-(1-oxothian-4-yl)-5-sulfamoylbenzamide
CID 115886717
2-hydroxy-4-methyl-N-(1-oxothian-4-yl)benzamide
CID 115944312
4-bromo-2,6-difluoro-N-(1-oxothian-4-yl)benzamide
CID 104580801
2,4-dibromo-N-(1-methylpiperidin-3-yl)benzamide
CID 103882624
2,4-dibromo-N-(2-hydroxycycloheptyl)benzamide
CID 107939682
5-chloro-2-fluoro-N-(1-oxothian-4-yl)benzamide
CID 113347776

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-(1-oxothian-4-yl)benzamide?
The IUPAC name of 2,4-dibromo-N-(1-oxothian-4-yl)benzamide (CID 104580877) is 2,4-dibromo-N-(1-oxothian-4-yl)benzamide.
What is the SMILES notation for 2,4-dibromo-N-(1-oxothian-4-yl)benzamide?
The canonical SMILES for 2,4-dibromo-N-(1-oxothian-4-yl)benzamide is O=C(NC1CCS(=O)CC1)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-(1-oxothian-4-yl)benzamide?
The InChIKey is ZIFFAJAYIJNTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO2S/c13-8-1-2-10(11(14)7-8)12(16)15-9-3-5-18(17)6-4-9/h1-2,7,9H,3-6H2,(H,15,16).
What are the key properties of 2,4-dibromo-N-(1-oxothian-4-yl)benzamide?
2,4-dibromo-N-(1-oxothian-4-yl)benzamide has a molecular weight of 395.12 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-(1-oxothian-4-yl)benzamide is sourced from PubChem (CID 104580877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).