3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide

C12H17BrN2O3S — CID 103723773

IUPAC3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H17BrN2O3S/c1-9(12(16)14-2)8-15(3)19(17,18)11-7-5-4-6-10(11)13/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKeyZMBNLVGAASINGW-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.45
Rot. Bonds5

About 3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide

3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 103723773) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
PubChem CID103723773
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H17BrN2O3S/c1-9(12(16)14-2)8-15(3)19(17,18)11-7-5-4-6-10(11)13/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKeyZMBNLVGAASINGW-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide (CID 103723773) is 3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is ZMBNLVGAASINGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-9(12(16)14-2)8-15(3)19(17,18)11-7-5-4-6-10(11)13/h4-7,9H,8H2,1-3H3,(H,14,16).
What are the key properties of 3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 349.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 103723773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).