2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide

C21H19BrN2O3S — CID 55966066

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
SMILESCOc1cc(CNC(=O)c2ccccc2Sc2ccc(Br)cn2)cc(OC)c1
InChIInChI=1S/C21H19BrN2O3S/c1-26-16-9-14(10-17(11-16)27-2)12-24-21(25)18-5-3-4-6-19(18)28-20-8-7-15(22)13-23-20/h3-11,13H,12H2,1-2H3,(H,24,25)
InChIKeyDTRSCCANBQYSSQ-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.94
Rot. Bonds7

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide (PubChem CID 55966066) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
PubChem CID55966066
Molecular FormulaC21H19BrN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.03
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
SMILESCOc1cc(CNC(=O)c2ccccc2Sc2ccc(Br)cn2)cc(OC)c1
InChIInChI=1S/C21H19BrN2O3S/c1-26-16-9-14(10-17(11-16)27-2)12-24-21(25)18-5-3-4-6-19(18)28-20-8-7-15(22)13-23-20/h3-11,13H,12H2,1-2H3,(H,24,25)
InChIKeyDTRSCCANBQYSSQ-UHFFFAOYSA-N
XLogP4.94
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 55813462
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride
CID 119432163
N-[2-[[2-[(5-bromo-2-pyridinyl)sulfanyl]benzoyl]amino]ethyl]furan-2-carboxamide
CID 55967071
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55813556
5-bromo-N-[(3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 62954224
N-[(3,5-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 47024016
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3-methylsulfanylphenyl)benzamide
CID 55811010
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
CID 56500163
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 55966169
2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120550605
2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide
CID 55966633
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2-morpholin-4-yl-2-phenylethyl)benzamide
CID 55966697

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide (CID 55966066) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide is COc1cc(CNC(=O)c2ccccc2Sc2ccc(Br)cn2)cc(OC)c1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide?
The InChIKey is DTRSCCANBQYSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c1-26-16-9-14(10-17(11-16)27-2)12-24-21(25)18-5-3-4-6-19(18)28-20-8-7-15(22)13-23-20/h3-11,13H,12H2,1-2H3,(H,24,25).
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide has a molecular weight of 459.37 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 55966066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).