2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C15H21BrN2O3S — CID 78857059

IUPAC2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NC(C)CO
InChIInChI=1S/C15H21BrN2O3S/c1-10(9-19)17-15(21)13(7-8-22-2)18-14(20)11-5-3-4-6-12(11)16/h3-6,10,13,19H,7-9H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyZTFAEXUGMSQTMG-UHFFFAOYSA-N
MW389.32 g/mol
LogP1.80
Rot. Bonds8

About 2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 78857059) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID78857059
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NC(C)CO
InChIInChI=1S/C15H21BrN2O3S/c1-10(9-19)17-15(21)13(7-8-22-2)18-14(20)11-5-3-4-6-12(11)16/h3-6,10,13,19H,7-9H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyZTFAEXUGMSQTMG-UHFFFAOYSA-N
XLogP1.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
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N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 55861268
2-bromo-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952424
2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide
CID 40854688

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 78857059) is 2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)NC(C)CO.
What is the InChIKey of 2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ZTFAEXUGMSQTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-10(9-19)17-15(21)13(7-8-22-2)18-14(20)11-5-3-4-6-12(11)16/h3-6,10,13,19H,7-9H2,1-2H3,(H,17,21)(H,18,20).
What are the key properties of 2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 389.32 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 78857059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).