3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide

C12H18BrN3O4S — CID 106914002

IUPAC3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)S(=O)(=O)c1cc(N)c(Br)cc1OC
InChIInChI=1S/C12H18BrN3O4S/c1-15-12(17)4-5-16(2)21(18,19)11-7-9(14)8(13)6-10(11)20-3/h6-7H,4-5,14H2,1-3H3,(H,15,17)
InChIKeyHRHCOLXQOYICRG-UHFFFAOYSA-N
MW380.26 g/mol
LogP0.80
Rot. Bonds6

About 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide

3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide (PubChem CID 106914002) has the molecular formula C12H18BrN3O4S and a molecular weight of 380.26 g/mol. Its IUPAC name is 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide
PubChem CID106914002
Molecular FormulaC12H18BrN3O4S
Molecular Weight380.26 g/mol
Exact Mass379.02
IUPAC Name3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)S(=O)(=O)c1cc(N)c(Br)cc1OC
InChIInChI=1S/C12H18BrN3O4S/c1-15-12(17)4-5-16(2)21(18,19)11-7-9(14)8(13)6-10(11)20-3/h6-7H,4-5,14H2,1-3H3,(H,15,17)
InChIKeyHRHCOLXQOYICRG-UHFFFAOYSA-N
XLogP0.80
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate
CID 81397930
2-[(5-amino-4-bromo-2-methoxyphenyl)sulfonylamino]-N-methylacetamide
CID 81414077
3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106913988
3-[(2,4-dibromophenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 103644791
3-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106913987
3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 113230949
5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide
CID 81413836
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
3-[(4-amino-2,6-dichlorophenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106914013
5-amino-4-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 81414818
5-amino-N-(2-hydroxypropyl)-2-methoxy-N,4-dimethylbenzenesulfonamide
CID 79974560
5-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 81413927

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide?
The IUPAC name of 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide (CID 106914002) is 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide is CNC(=O)CCN(C)S(=O)(=O)c1cc(N)c(Br)cc1OC.
What is the InChIKey of 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide?
The InChIKey is HRHCOLXQOYICRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O4S/c1-15-12(17)4-5-16(2)21(18,19)11-7-9(14)8(13)6-10(11)20-3/h6-7H,4-5,14H2,1-3H3,(H,15,17).
What are the key properties of 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide?
3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide has a molecular weight of 380.26 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide is sourced from PubChem (CID 106914002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).