2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide

C11H15N3O6S — CID 43695982

IUPAC2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O6S/c1-21(19,20)5-4-8(12)11(16)13-9-3-2-7(15)6-10(9)14(17)18/h2-3,6,8,15H,4-5,12H2,1H3,(H,13,16)
InChIKeyUEVUFKAOZKSVFH-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.00
Rot. Bonds6

About 2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide

2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide (PubChem CID 43695982) has the molecular formula C11H15N3O6S and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide
PubChem CID43695982
Molecular FormulaC11H15N3O6S
Molecular Weight317.32 g/mol
Exact Mass317.07
IUPAC Name2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O6S/c1-21(19,20)5-4-8(12)11(16)13-9-3-2-7(15)6-10(9)14(17)18/h2-3,6,8,15H,4-5,12H2,1H3,(H,13,16)
InChIKeyUEVUFKAOZKSVFH-UHFFFAOYSA-N
XLogP0.00
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 104907057
2-amino-N-(2-hydroxy-4-nitrophenyl)-4-methylsulfonylbutanamide
CID 107744189
3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid
CID 64896844
N-(4-hydroxy-2-nitrophenyl)-2-methylpropanamide
CID 64592033
2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide
CID 43101338
(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
CID 61155628
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671
2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide
CID 43695620
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
CID 107143998
(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
CID 104903546
2-amino-N-(2-chloro-4-iodophenyl)-4-methylsulfonylbutanamide
CID 43713313
(2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 61178396

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide (CID 43695982) is 2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide is CS(=O)(=O)CCC(N)C(=O)Nc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide?
The InChIKey is UEVUFKAOZKSVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6S/c1-21(19,20)5-4-8(12)11(16)13-9-3-2-7(15)6-10(9)14(17)18/h2-3,6,8,15H,4-5,12H2,1H3,(H,13,16).
What are the key properties of 2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide?
2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide has a molecular weight of 317.32 g/mol, XLogP of 0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 43695982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).