3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide

C13H15BrClNOS — CID 107952902

IUPAC3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2cc(Cl)cc(Br)c2)CCCS1
InChIInChI=1S/C13H15BrClNOS/c1-13(3-2-4-18-13)8-16-12(17)9-5-10(14)7-11(15)6-9/h5-7H,2-4,8H2,1H3,(H,16,17)
InChIKeyCKTCUKPHIKQVRU-UHFFFAOYSA-N
MW348.69 g/mol
LogP4.12
Rot. Bonds3

About 3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide

3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide (PubChem CID 107952902) has the molecular formula C13H15BrClNOS and a molecular weight of 348.69 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide
PubChem CID107952902
Molecular FormulaC13H15BrClNOS
Molecular Weight348.69 g/mol
Exact Mass346.97
IUPAC Name3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2cc(Cl)cc(Br)c2)CCCS1
InChIInChI=1S/C13H15BrClNOS/c1-13(3-2-4-18-13)8-16-12(17)9-5-10(14)7-11(15)6-9/h5-7H,2-4,8H2,1H3,(H,16,17)
InChIKeyCKTCUKPHIKQVRU-UHFFFAOYSA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.69
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113347322
4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
3-bromo-5-chloro-N-[(4-methylpiperidin-4-yl)methyl]benzamide
CID 107940194
3-bromo-5-chloro-N-[[1-(dimethylamino)cyclohexyl]methyl]benzamide
CID 107952216
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-5-chlorobenzamide
CID 107941344
6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 80528541
4-chloro-2-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80544557
3-bromo-5-chloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzamide
CID 104957596
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide
CID 107032909
3-bromo-5-chloro-N-[(1-cyclopropylcyclopropyl)methyl]benzamide
CID 114096121
3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120694317

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The IUPAC name of 3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide (CID 107952902) is 3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide is CC1(CNC(=O)c2cc(Cl)cc(Br)c2)CCCS1.
What is the InChIKey of 3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The InChIKey is CKTCUKPHIKQVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNOS/c1-13(3-2-4-18-13)8-16-12(17)9-5-10(14)7-11(15)6-9/h5-7H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide?
3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide has a molecular weight of 348.69 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide is sourced from PubChem (CID 107952902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).