2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide

C22H22BrN3OS — CID 56500163

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
SMILESCN(C)CCc1ccc(NC(=O)c2ccccc2Sc2ccc(Br)cn2)cc1
InChIInChI=1S/C22H22BrN3OS/c1-26(2)14-13-16-7-10-18(11-8-16)25-22(27)19-5-3-4-6-20(19)28-21-12-9-17(23)15-24-21/h3-12,15H,13-14H2,1-2H3,(H,25,27)
InChIKeyBOYMAMMKMWCQOF-UHFFFAOYSA-N
MW456.41 g/mol
LogP5.35
Rot. Bonds7

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide (PubChem CID 56500163) has the molecular formula C22H22BrN3OS and a molecular weight of 456.41 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
PubChem CID56500163
Molecular FormulaC22H22BrN3OS
Molecular Weight456.41 g/mol
Exact Mass455.07
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
SMILESCN(C)CCc1ccc(NC(=O)c2ccccc2Sc2ccc(Br)cn2)cc1
InChIInChI=1S/C22H22BrN3OS/c1-26(2)14-13-16-7-10-18(11-8-16)25-22(27)19-5-3-4-6-20(19)28-21-12-9-17(23)15-24-21/h3-12,15H,13-14H2,1-2H3,(H,25,27)
InChIKeyBOYMAMMKMWCQOF-UHFFFAOYSA-N
XLogP5.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(4-methylsulfonylphenyl)benzamide
CID 52659798
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3-methylsulfanylphenyl)benzamide
CID 55811010
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 55966509
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride
CID 119432163
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 55966169
2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide
CID 55966633
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(cyclopropylcarbamoyl)phenyl]benzamide
CID 55811408
N-[2-[[2-[(5-bromo-2-pyridinyl)sulfanyl]benzoyl]amino]ethyl]furan-2-carboxamide
CID 55967071
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 55813462
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55813556
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride
CID 119452204
N-(4-butylphenyl)-2-methylsulfanylbenzamide
CID 2228351

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide (CID 56500163) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide is CN(C)CCc1ccc(NC(=O)c2ccccc2Sc2ccc(Br)cn2)cc1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide?
The InChIKey is BOYMAMMKMWCQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3OS/c1-26(2)14-13-16-7-10-18(11-8-16)25-22(27)19-5-3-4-6-20(19)28-21-12-9-17(23)15-24-21/h3-12,15H,13-14H2,1-2H3,(H,25,27).
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide has a molecular weight of 456.41 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide is sourced from PubChem (CID 56500163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).