5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

C12H13BrClNO3S — CID 47156896

IUPAC5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H13BrClNO3S/c13-9-1-2-11(14)10(5-9)12(16)15-6-8-3-4-19(17,18)7-8/h1-2,5,8H,3-4,6-7H2,(H,15,16)
InChIKeyYZOFAOYDEQPTHX-UHFFFAOYSA-N
MW366.66 g/mol
LogP2.27
Rot. Bonds3

About 5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (PubChem CID 47156896) has the molecular formula C12H13BrClNO3S and a molecular weight of 366.66 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
PubChem CID47156896
Molecular FormulaC12H13BrClNO3S
Molecular Weight366.66 g/mol
Exact Mass364.95
IUPAC Name5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H13BrClNO3S/c13-9-1-2-11(14)10(5-9)12(16)15-6-8-3-4-19(17,18)7-8/h1-2,5,8H,3-4,6-7H2,(H,15,16)
InChIKeyYZOFAOYDEQPTHX-UHFFFAOYSA-N
XLogP2.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.66
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide
CID 60731815
5-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 38655696
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide
CID 78987536
5-bromo-2-chloro-N-[(3-chlorocyclopentyl)methyl]benzamide
CID 106126328
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
5-bromo-2-chloro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103280349
5-bromo-2-chloro-N-(oxolan-3-ylmethyl)benzamide
CID 47179450
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide
CID 62235486
5-bromo-2-chloro-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103690984
2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 60507504
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (CID 47156896) is 5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is O=C(NCC1CCS(=O)(=O)C1)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The InChIKey is YZOFAOYDEQPTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3S/c13-9-1-2-11(14)10(5-9)12(16)15-6-8-3-4-19(17,18)7-8/h1-2,5,8H,3-4,6-7H2,(H,15,16).
What are the key properties of 5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide has a molecular weight of 366.66 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is sourced from PubChem (CID 47156896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).