3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide

C12H17BrN2O3S — CID 113230949

IUPAC3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C12H17BrN2O3S/c1-9-4-5-10(13)8-11(9)19(17,18)15(3)7-6-12(16)14-2/h4-5,8H,6-7H2,1-3H3,(H,14,16)
InChIKeyRIDSIGOLOSVNAG-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.51
Rot. Bonds5

About 3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide

3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide (PubChem CID 113230949) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
PubChem CID113230949
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C12H17BrN2O3S/c1-9-4-5-10(13)8-11(9)19(17,18)15(3)7-6-12(16)14-2/h4-5,8H,6-7H2,1-3H3,(H,14,16)
InChIKeyRIDSIGOLOSVNAG-UHFFFAOYSA-N
XLogP1.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dibromophenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 103644791
4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 104654629
3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106913988
5-bromo-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzenesulfonamide
CID 79386697
5-bromo-N-(2-hydroxypropyl)-N,2-dimethylbenzenesulfonamide
CID 62334094
5-bromo-N,2-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 61068907
3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide
CID 43120155
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 63420338
5-bromo-N,2-dimethyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 60660829
3-(5-bromo-2-methylphenyl)-N-methylpropanamide
CID 175640047
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 63700203
5-bromo-2-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 65309624

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide?
The IUPAC name of 3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide (CID 113230949) is 3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide is CNC(=O)CCN(C)S(=O)(=O)c1cc(Br)ccc1C.
What is the InChIKey of 3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide?
The InChIKey is RIDSIGOLOSVNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-9-4-5-10(13)8-11(9)19(17,18)15(3)7-6-12(16)14-2/h4-5,8H,6-7H2,1-3H3,(H,14,16).
What are the key properties of 3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide?
3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide has a molecular weight of 349.25 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide is sourced from PubChem (CID 113230949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).