5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide

C13H21BrN2O3S — CID 81067632

IUPAC5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCC(C)OCCN(C)S(=O)(=O)c1cc(CN)ccc1Br
InChIInChI=1S/C13H21BrN2O3S/c1-10(2)19-7-6-16(3)20(17,18)13-8-11(9-15)4-5-12(13)14/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyRWHSXXFNSSTZJT-UHFFFAOYSA-N
MW365.29 g/mol
LogP1.95
Rot. Bonds7

About 5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide

5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide (PubChem CID 81067632) has the molecular formula C13H21BrN2O3S and a molecular weight of 365.29 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
PubChem CID81067632
Molecular FormulaC13H21BrN2O3S
Molecular Weight365.29 g/mol
Exact Mass364.05
IUPAC Name5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCC(C)OCCN(C)S(=O)(=O)c1cc(CN)ccc1Br
InChIInChI=1S/C13H21BrN2O3S/c1-10(2)19-7-6-16(3)20(17,18)13-8-11(9-15)4-5-12(13)14/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyRWHSXXFNSSTZJT-UHFFFAOYSA-N
XLogP1.95
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81052656
5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077537
5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-3-sulfonamide
CID 81068902
2-amino-5-bromo-4-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106491946
4-(2-aminoethyl)-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81059115
5-bromo-N-methyl-N-(2-propan-2-yloxyethyl)-1H-pyrazole-4-sulfonamide
CID 167955994
4-amino-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81053045
2-amino-N,4-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81053835
2-amino-5-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81052971
2-fluoro-N-methyl-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81064533
4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667211
2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid
CID 81059803

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide (CID 81067632) is 5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide is CC(C)OCCN(C)S(=O)(=O)c1cc(CN)ccc1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The InChIKey is RWHSXXFNSSTZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3S/c1-10(2)19-7-6-16(3)20(17,18)13-8-11(9-15)4-5-12(13)14/h4-5,8,10H,6-7,9,15H2,1-3H3.
What are the key properties of 5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide has a molecular weight of 365.29 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide is sourced from PubChem (CID 81067632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).