2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide

C12H13Br2NO3S — CID 114372378

IUPAC2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
SMILESO=C(NC1CCCS(=O)(=O)C1)c1cc(Br)ccc1Br
InChIInChI=1S/C12H13Br2NO3S/c13-8-3-4-11(14)10(6-8)12(16)15-9-2-1-5-19(17,18)7-9/h3-4,6,9H,1-2,5,7H2,(H,15,16)
InChIKeyCWEVJALJLPWWEC-UHFFFAOYSA-N
MW411.12 g/mol
LogP2.52
Rot. Bonds2

About 2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide

2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide (PubChem CID 114372378) has the molecular formula C12H13Br2NO3S and a molecular weight of 411.12 g/mol. Its IUPAC name is 2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide.

Molecular Properties

Compound Name2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
PubChem CID114372378
Molecular FormulaC12H13Br2NO3S
Molecular Weight411.12 g/mol
Exact Mass408.90
IUPAC Name2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
SMILESO=C(NC1CCCS(=O)(=O)C1)c1cc(Br)ccc1Br
InChIInChI=1S/C12H13Br2NO3S/c13-8-3-4-11(14)10(6-8)12(16)15-9-2-1-5-19(17,18)7-9/h3-4,6,9H,1-2,5,7H2,(H,15,16)
InChIKeyCWEVJALJLPWWEC-UHFFFAOYSA-N
XLogP2.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 65309683
2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide
CID 107020744
3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide
CID 95264332
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
CID 107723081
4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924658
3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide
CID 104852729
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide
CID 103710763
N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide
CID 63921974
5-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924068
N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030226

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide?
The IUPAC name of 2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide (CID 114372378) is 2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide.
What is the SMILES notation for 2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide?
The canonical SMILES for 2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide is O=C(NC1CCCS(=O)(=O)C1)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide?
The InChIKey is CWEVJALJLPWWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3S/c13-8-3-4-11(14)10(6-8)12(16)15-9-2-1-5-19(17,18)7-9/h3-4,6,9H,1-2,5,7H2,(H,15,16).
What are the key properties of 2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide?
2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide has a molecular weight of 411.12 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide is sourced from PubChem (CID 114372378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).