5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide

C13H21BrN2O3S — CID 106080773

IUPAC5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
SMILESCOCC(C)(C)NS(=O)(=O)c1cc(CN)cc(C)c1Br
InChIInChI=1S/C13H21BrN2O3S/c1-9-5-10(7-15)6-11(12(9)14)20(17,18)16-13(2,3)8-19-4/h5-6,16H,7-8,15H2,1-4H3
InChIKeyYESLYKGUXSFHCJ-UHFFFAOYSA-N
MW365.29 g/mol
LogP1.92
Rot. Bonds6

About 5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide

5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide (PubChem CID 106080773) has the molecular formula C13H21BrN2O3S and a molecular weight of 365.29 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
PubChem CID106080773
Molecular FormulaC13H21BrN2O3S
Molecular Weight365.29 g/mol
Exact Mass364.05
IUPAC Name5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
SMILESCOCC(C)(C)NS(=O)(=O)c1cc(CN)cc(C)c1Br
InChIInChI=1S/C13H21BrN2O3S/c1-9-5-10(7-15)6-11(12(9)14)20(17,18)16-13(2,3)8-19-4/h5-6,16H,7-8,15H2,1-4H3
InChIKeyYESLYKGUXSFHCJ-UHFFFAOYSA-N
XLogP1.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(ethylaminomethyl)-3-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031579
5-(aminomethyl)-2-bromo-3-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 106075431
5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055720
5-(aminomethyl)-2-bromo-N-(3-ethylpentan-2-yl)-3-methylbenzenesulfonamide
CID 106063379
2-bromo-3-methyl-5-(methylaminomethyl)-N-(2-methylpentan-2-yl)benzenesulfonamide
CID 106079464
5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433714
5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084552
5-(aminomethyl)-2,3-dimethyl-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331812
5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide
CID 114365803
5-(aminomethyl)-2-bromo-N-(1-cyclopentylethyl)-3-methylbenzenesulfonamide
CID 106066144
5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114364644
4-(aminomethyl)-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106996543

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide (CID 106080773) is 5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide is COCC(C)(C)NS(=O)(=O)c1cc(CN)cc(C)c1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide?
The InChIKey is YESLYKGUXSFHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3S/c1-9-5-10(7-15)6-11(12(9)14)20(17,18)16-13(2,3)8-19-4/h5-6,16H,7-8,15H2,1-4H3.
What are the key properties of 5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide?
5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide has a molecular weight of 365.29 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106080773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).