2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide

C11H16N4O5S — CID 106347100

IUPAC2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1N)C(N)=O
InChIInChI=1S/C11H16N4O5S/c1-6(2)10(11(13)16)14-21(19,20)9-4-3-7(15(17)18)5-8(9)12/h3-6,10,14H,12H2,1-2H3,(H2,13,16)
InChIKeyNYQXYQGWCDRNII-UHFFFAOYSA-N
MW316.34 g/mol
LogP-0.03
Rot. Bonds6

About 2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide

2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 106347100) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide
PubChem CID106347100
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1N)C(N)=O
InChIInChI=1S/C11H16N4O5S/c1-6(2)10(11(13)16)14-21(19,20)9-4-3-7(15(17)18)5-8(9)12/h3-6,10,14H,12H2,1-2H3,(H2,13,16)
InChIKeyNYQXYQGWCDRNII-UHFFFAOYSA-N
XLogP-0.03
TPSA158.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanamide
CID 106343791
2-[(4-amino-3-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343811
(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 28542226
2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 104829823
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072
(2S,3R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104965162
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343844
2-[(4-hydroxyphenyl)sulfonylamino]-3-methylbutanamide
CID 106346489
2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343847
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide
CID 65042718

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of 2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide (CID 106347100) is 2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for 2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for 2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1N)C(N)=O.
What is the InChIKey of 2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is NYQXYQGWCDRNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-6(2)10(11(13)16)14-21(19,20)9-4-3-7(15(17)18)5-8(9)12/h3-6,10,14H,12H2,1-2H3,(H2,13,16).
What are the key properties of 2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide?
2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 316.34 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 106347100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).