2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C20H23BrN2O4S — CID 43001995

IUPAC2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(NC(=O)C(CCSC)NC(=O)c2ccccc2Br)cc(OC)c1
InChIInChI=1S/C20H23BrN2O4S/c1-26-14-10-13(11-15(12-14)27-2)22-20(25)18(8-9-28-3)23-19(24)16-6-4-5-7-17(16)21/h4-7,10-12,18H,8-9H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyRIVZLSWPXWSNGP-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.96
Rot. Bonds9

About 2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 43001995) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID43001995
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(NC(=O)C(CCSC)NC(=O)c2ccccc2Br)cc(OC)c1
InChIInChI=1S/C20H23BrN2O4S/c1-26-14-10-13(11-15(12-14)27-2)22-20(25)18(8-9-28-3)23-19(24)16-6-4-5-7-17(16)21/h4-7,10-12,18H,8-9H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyRIVZLSWPXWSNGP-UHFFFAOYSA-N
XLogP3.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-[[(2R)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
CID 51939267
methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
CID 51939268
2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001578
2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
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(2R)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453759
(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453760
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2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 134062578
2-bromo-N-[1-(2,4-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112760740
2-bromo-N-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51927561
2-bromo-N-[(2S)-1-[methoxy(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 43001995) is 2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is COc1cc(NC(=O)C(CCSC)NC(=O)c2ccccc2Br)cc(OC)c1.
What is the InChIKey of 2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is RIVZLSWPXWSNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-26-14-10-13(11-15(12-14)27-2)22-20(25)18(8-9-28-3)23-19(24)16-6-4-5-7-17(16)21/h4-7,10-12,18H,8-9H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 467.39 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 43001995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).