2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide

C12H19N3O3S — CID 106343817

IUPAC2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)Cc1ccccc1N)C(N)=O
InChIInChI=1S/C12H19N3O3S/c1-8(2)11(12(14)16)15-19(17,18)7-9-5-3-4-6-10(9)13/h3-6,8,11,15H,7,13H2,1-2H3,(H2,14,16)
InChIKeyWKZNUJYVZFTLDZ-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.20
Rot. Bonds6

About 2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide

2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide (PubChem CID 106343817) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide
PubChem CID106343817
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)Cc1ccccc1N)C(N)=O
InChIInChI=1S/C12H19N3O3S/c1-8(2)11(12(14)16)15-19(17,18)7-9-5-3-4-6-10(9)13/h3-6,8,11,15H,7,13H2,1-2H3,(H2,14,16)
InChIKeyWKZNUJYVZFTLDZ-UHFFFAOYSA-N
XLogP0.20
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate
CID 62021871
2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide
CID 113315006
1-(2-aminophenyl)-N-[(1S)-1-phenylethyl]methanesulfonamide
CID 107864041
2-[(2-aminophenyl)methylsulfonylamino]acetamide
CID 62021826
1-(2-aminophenyl)-N-(1-phenylpropan-2-yl)methanesulfonamide
CID 63010726
2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide
CID 107329581
1-(2-aminophenyl)-N-(1-methylsulfinylpropan-2-yl)methanesulfonamide
CID 113486328
1-(2-aminophenyl)-N-[1-(4-methylphenyl)ethyl]methanesulfonamide
CID 62020361
1-(2-aminophenyl)-N-ethylmethanesulfonamide
CID 62021443
(2S)-N-(furan-2-ylmethyl)-3-methyl-2-[(2-methylphenyl)methylsulfonylamino]butanamide
CID 110349251
3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 120609935
2-[(2-aminophenyl)methyl-propan-2-ylamino]butanamide
CID 62899492

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide?
The IUPAC name of 2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide (CID 106343817) is 2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide.
What is the SMILES notation for 2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide?
The canonical SMILES for 2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide is CC(C)C(NS(=O)(=O)Cc1ccccc1N)C(N)=O.
What is the InChIKey of 2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide?
The InChIKey is WKZNUJYVZFTLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8(2)11(12(14)16)15-19(17,18)7-9-5-3-4-6-10(9)13/h3-6,8,11,15H,7,13H2,1-2H3,(H2,14,16).
What are the key properties of 2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide?
2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide has a molecular weight of 285.37 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 106343817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).