2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide

C12H19N3O3S — CID 55134560

IUPAC2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)S(=O)(=O)c1cccc(N)c1C
InChIInChI=1S/C12H19N3O3S/c1-4-14-12(16)8-15(3)19(17,18)11-7-5-6-10(13)9(11)2/h5-7H,4,8,13H2,1-3H3,(H,14,16)
InChIKeyVVIRYABINJLFHW-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.33
Rot. Bonds5

About 2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide

2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide (PubChem CID 55134560) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide
PubChem CID55134560
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)S(=O)(=O)c1cccc(N)c1C
InChIInChI=1S/C12H19N3O3S/c1-4-14-12(16)8-15(3)19(17,18)11-7-5-6-10(13)9(11)2/h5-7H,4,8,13H2,1-3H3,(H,14,16)
InChIKeyVVIRYABINJLFHW-UHFFFAOYSA-N
XLogP0.33
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-2-methylphenyl)sulfonyl-N-ethylacetamide
CID 81190734
2-[(2-amino-4-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 61138984
2-[(2-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 47256511
2-[(2-aminophenyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 61114465
3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106914050
2-[(3-amino-2-methylphenyl)sulfonyl-ethylamino]acetamide
CID 103101019
3-amino-N,2-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295489
2-[(4-amino-2,6-dichlorophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 61139363
3-amino-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107197542
3-amino-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 61114369
2-(3-amino-2-methylanilino)-N-ethylacetamide
CID 63077987
3-amino-N,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 43526071

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide?
The IUPAC name of 2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide (CID 55134560) is 2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide is CCNC(=O)CN(C)S(=O)(=O)c1cccc(N)c1C.
What is the InChIKey of 2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide?
The InChIKey is VVIRYABINJLFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-14-12(16)8-15(3)19(17,18)11-7-5-6-10(13)9(11)2/h5-7H,4,8,13H2,1-3H3,(H,14,16).
What are the key properties of 2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide?
2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide has a molecular weight of 285.37 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide is sourced from PubChem (CID 55134560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).