2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide

C22H20BrN3O2S — CID 55966509

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ccc(Br)cn2)cc1
InChIInChI=1S/C22H20BrN3O2S/c1-15-7-10-17(11-8-15)25-20(27)14-26(2)22(28)18-5-3-4-6-19(18)29-21-12-9-16(23)13-24-21/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyQQYWUCPJZPOGPT-UHFFFAOYSA-N
MW470.39 g/mol
LogP5.01
Rot. Bonds6

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide (PubChem CID 55966509) has the molecular formula C22H20BrN3O2S and a molecular weight of 470.39 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
PubChem CID55966509
Molecular FormulaC22H20BrN3O2S
Molecular Weight470.39 g/mol
Exact Mass469.05
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ccc(Br)cn2)cc1
InChIInChI=1S/C22H20BrN3O2S/c1-15-7-10-17(11-8-15)25-20(27)14-26(2)22(28)18-5-3-4-6-19(18)29-21-12-9-16(23)13-24-21/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyQQYWUCPJZPOGPT-UHFFFAOYSA-N
XLogP5.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
CID 56500163
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(4-methylsulfonylphenyl)benzamide
CID 52659798
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 38008055
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-phenylbenzamide
CID 55339888
2-(difluoromethoxy)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 42052918
N-(2-anilino-2-oxoethyl)-2-bromo-N-methylpyridine-3-carboxamide
CID 103752364
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 9494044
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride
CID 119432163
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-phenylbenzamide
CID 9494059
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(3-methylsulfanylphenyl)benzamide
CID 55811010
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 26863291
2-(difluoromethylsulfanyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 18189532

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide (CID 55966509) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide is Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ccc(Br)cn2)cc1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
The InChIKey is QQYWUCPJZPOGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2S/c1-15-7-10-17(11-8-15)25-20(27)14-26(2)22(28)18-5-3-4-6-19(18)29-21-12-9-16(23)13-24-21/h3-13H,14H2,1-2H3,(H,25,27).
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide has a molecular weight of 470.39 g/mol, XLogP of 5.01, 6 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-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 55966509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).