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

C12H13BrClNO3S — CID 103827085

IUPAC3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
SMILESO=C(NCC1CCCS1(=O)=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H13BrClNO3S/c13-9-4-8(5-10(14)6-9)12(16)15-7-11-2-1-3-19(11,17)18/h4-6,11H,1-3,7H2,(H,15,16)
InChIKeyQZGBADIHRJJYCZ-UHFFFAOYSA-N
MW366.66 g/mol
LogP2.41
Rot. Bonds3

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

3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide (PubChem CID 103827085) has the molecular formula C12H13BrClNO3S and a molecular weight of 366.66 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
PubChem CID103827085
Molecular FormulaC12H13BrClNO3S
Molecular Weight366.66 g/mol
Exact Mass364.95
IUPAC Name3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
SMILESO=C(NCC1CCCS1(=O)=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H13BrClNO3S/c13-9-4-8(5-10(14)6-9)12(16)15-7-11-2-1-3-19(11,17)18/h4-6,11H,1-3,7H2,(H,15,16)
InChIKeyQZGBADIHRJJYCZ-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516
3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide
CID 81040556
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972
3-bromo-5-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110411834
3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide
CID 114020072
3-bromo-N-[(3-bromocyclohexyl)methyl]-5-chlorobenzamide
CID 106133086
3-bromo-5-chloro-N-[(3-hydroxycyclobutyl)methyl]benzamide
CID 107939665
3-bromo-5-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 103827007
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-hydroxybenzamide
CID 106502019
4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide
CID 81042706
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81038480
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide
CID 81039827

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
The IUPAC name of 3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide (CID 103827085) is 3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide is O=C(NCC1CCCS1(=O)=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
The InChIKey is QZGBADIHRJJYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3S/c13-9-4-8(5-10(14)6-9)12(16)15-7-11-2-1-3-19(11,17)18/h4-6,11H,1-3,7H2,(H,15,16).
What are the key properties of 3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide has a molecular weight of 366.66 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide is sourced from PubChem (CID 103827085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).