3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide

C12H17BrN2O2S — CID 114150738

IUPAC3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
SMILESCSC(CO)C(C)NC(=O)c1cccc(N)c1Br
InChIInChI=1S/C12H17BrN2O2S/c1-7(10(6-16)18-2)15-12(17)8-4-3-5-9(14)11(8)13/h3-5,7,10,16H,6,14H2,1-2H3,(H,15,17)
InChIKeyXTCQTXKGOJILEC-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.87
Rot. Bonds5

About 3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide

3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide (PubChem CID 114150738) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
PubChem CID114150738
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
SMILESCSC(CO)C(C)NC(=O)c1cccc(N)c1Br
InChIInChI=1S/C12H17BrN2O2S/c1-7(10(6-16)18-2)15-12(17)8-4-3-5-9(14)11(8)13/h3-5,7,10,16H,6,14H2,1-2H3,(H,15,17)
InChIKeyXTCQTXKGOJILEC-UHFFFAOYSA-N
XLogP1.87
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-bromo-N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 113484652
2-amino-3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 114150718
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798809
3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide
CID 107168142
6-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-2-carboxamide
CID 103917016
5-bromo-2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798744
3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 113498897
3-amino-2-bromo-N-methylbenzamide
CID 100681188
5-bromo-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 113264436
3-amino-2-bromo-N-(1-hydroxypentan-3-yl)benzamide
CID 113495433
5-amino-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methylbenzamide
CID 106152505
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 103798681

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide?
The IUPAC name of 3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide (CID 114150738) is 3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide.
What is the SMILES notation for 3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide?
The canonical SMILES for 3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide is CSC(CO)C(C)NC(=O)c1cccc(N)c1Br.
What is the InChIKey of 3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide?
The InChIKey is XTCQTXKGOJILEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-7(10(6-16)18-2)15-12(17)8-4-3-5-9(14)11(8)13/h3-5,7,10,16H,6,14H2,1-2H3,(H,15,17).
What are the key properties of 3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide?
3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide has a molecular weight of 333.25 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide is sourced from PubChem (CID 114150738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).